From d6466e301d975421671b5cfd275e09c06633b77b Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Mon, 29 Feb 2016 17:00:21 +0100 Subject: new repository, only loael paper content --- .gitignore | 1 + Makefile | 76 ++ NestecNestlereportdraft2.txt | 521 ++++++++++ README.md | 5 - create-combined.rb | 34 + create-median-correlation.rb | 28 + create-test.rb | 34 + create_nestec_models.rb | 32 - crossvalidation-plots.R | 7 + crossvalidation.rb | 25 + data/LOAEL_mg_corrected_smiles_mmol.csv | 568 +++++++++++ data/LOAEL_mg_corrected_smiles_mmol.json | 5 + data/SMARTS_InteLigand.txt | 983 ++++++++++++++++++ data/combined-cv.csv | 611 +++++++++++ data/combined-cv.id | 1 + data/combined-test-predictions.csv | 148 +++ data/combined-test-predictions.id | 1 + data/combined.csv | 999 ++++++++++++++++++ data/combined.json | 5 + data/functional-groups-reduced.csv | 34 + data/functional-groups-reduced4R.csv | 68 ++ data/functional-groups.csv | 138 +++ data/mazzatorta.csv | 568 +++++++++++ data/mazzatorta.json | 5 + data/median-correlation.csv | 107 ++ data/swiss.csv | 494 +++++++++ data/swiss.json | 5 + data/swissRat_chron_LOAEL_mmol.csv | 494 +++++++++ data/swissRat_chron_LOAEL_mmol.json | 5 + data/test.csv | 376 +++++++ data/test.json | 5 + dataset-variability.R | 24 + dump/production/compounds.bson | Bin 435458 -> 0 bytes dump/production/compounds.metadata.json | 1 - dump/production/crossvalidations.bson | Bin 17383 -> 0 bytes dump/production/crossvalidations.metadata.json | 1 - dump/production/datasets.bson | Bin 284301 -> 0 bytes dump/production/datasets.metadata.json | 1 - dump/production/features.bson | Bin 429 -> 0 bytes dump/production/features.metadata.json | 1 - dump/production/fs.chunks.bson | Bin 8342371 -> 0 bytes dump/production/fs.chunks.metadata.json | 1 - dump/production/fs.files.bson | Bin 227873 -> 0 bytes dump/production/fs.files.metadata.json | 1 - dump/production/models.bson | Bin 5555 -> 0 bytes dump/production/models.metadata.json | 1 - 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loael-variability.rb | 61 ++ loael.Rmd | 391 ++++++++ loael.html | 55 + loael.md | 353 +++++++ loael.pdf | Bin 0 -> 760062 bytes loael_variance.svg | 717 ------------- mg2mmol.rb | 17 - original/Korrektur.txt | 6 - original/LOAEL-Duplicates-mg.csv | 218 ---- original/LOAEL-Duplicates-mmol.csv | 218 ---- original/LOAEL.zip | Bin 923157 -> 0 bytes original/LOAEL2.xls | Bin 752128 -> 0 bytes original/LOAEL_log_mg.csv | 566 ----------- original/LOAEL_log_mg_corrected_smiles.csv | 568 ----------- original/LOAEL_log_mmol.csv | 563 ----------- original/LOAEL_log_mmol_corrected_smiles.csv | 568 ----------- original/LOAEL_mg.csv | 566 ----------- original/LOAEL_mg_corrected_smiles.csv | 568 ----------- original/Mazzatorta_Ames_2007.pdf | Bin 88124 -> 0 bytes original/NOAEL-LOAEL_dv.xlsx | Bin 331117 -> 0 bytes original/NOAEL-LOAEL_elena_email_20150306.xlsx | Bin 245908 -> 0 bytes original/box.png | Bin 4481 -> 0 bytes original/ci8001974[1].pdf | Bin 621390 -> 0 bytes original/deviation_analysis.R | 30 - original/gr_m_var.png | Bin 11258 -> 0 bytes original/loael_in_drei_formaten.R | Bin 64105 -> 0 bytes original/loael_in_drei_formaten_corrected_smiles.R | Bin 75533 -> 0 bytes original/qq.png | Bin 14729 -> 0 bytes original/qq_resid.png | Bin 9438 -> 0 bytes paper/.gitignore | 1 - paper/Makefile | 76 -- paper/NestecNestlereportdraft2.txt | 521 ---------- paper/create-combined.rb | 34 - paper/create-median-correlation.rb | 28 - paper/create-test.rb | 34 - paper/crossvalidation-plots.R | 7 - paper/crossvalidation.rb | 25 - paper/data/LOAEL_mg_corrected_smiles_mmol.csv | 568 ----------- paper/data/LOAEL_mg_corrected_smiles_mmol.json | 5 - paper/data/SMARTS_InteLigand.txt | 983 ------------------ paper/data/combined-cv.csv | 611 ----------- paper/data/combined-cv.id | 1 - paper/data/combined-test-predictions.csv | 148 --- paper/data/combined-test-predictions.id | 1 - paper/data/combined.csv | 999 ------------------ paper/data/combined.json | 5 - paper/data/functional-groups-reduced.csv | 34 - paper/data/functional-groups-reduced4R.csv | 68 -- paper/data/functional-groups.csv | 138 --- paper/data/mazzatorta.csv | 568 ----------- paper/data/mazzatorta.json | 5 - paper/data/median-correlation.csv | 107 -- paper/data/swiss.csv | 494 --------- paper/data/swiss.json | 5 - paper/data/swissRat_chron_LOAEL_mmol.csv | 494 --------- paper/data/swissRat_chron_LOAEL_mmol.json | 5 - paper/data/test.csv | 376 ------- paper/data/test.json | 5 - paper/dataset-variability.R | 24 - paper/figure/crossvalidation.pdf | Bin 13218 -> 0 bytes paper/figure/dataset-variability.pdf | Bin 10357 -> 0 bytes paper/figure/functional-groups.pdf | Bin 6389 -> 0 bytes paper/figure/matching-ClC(C)Cl.png | Bin 148825 -> 0 bytes paper/figure/pc-small-compounds-highlighted.png | Bin 499180 -> 0 bytes paper/figure/test-correlation.pdf | Bin 7571 -> 0 bytes paper/figure/test-prediction.pdf | Bin 10875 -> 0 bytes paper/figure/unnamed-chunk-4-1.png | Bin 12939 -> 0 bytes paper/functional-groups.R | 8 - paper/functional-groups.rb | 31 - paper/functional-groups.txt | 307 ------ paper/functional-groups.yaml | 309 ------ paper/functional-groups4R.rb | 9 - paper/include.rb | 5 - paper/loael-variability.rb | 61 -- paper/loael.Rmd | 391 -------- paper/loael.html | 55 - paper/loael.md | 353 ------- paper/loael.pdf | Bin 760062 -> 0 bytes paper/references.bibtex | 116 --- paper/test-correlation-plot.R | 15 - paper/test-prediction-plot.R | 21 - paper/test-validation.rb | 26 - paper/unique-smiles.rb | 19 - references.bibtex | 116 +++ regression/LOAEL-mol_endpoint.csv | 563 ----------- regression/LOAEL-mol_orig-features.csv | 440 -------- regression/LOAEL-rat-combined.csv | 1061 -------------------- regression/LOAEL-rat-combined.json | 5 - regression/LOAEL_log_mmol_corrected_smiles.csv | 568 ----------- regression/LOAEL_mg_corrected_smiles.csv | 568 ----------- regression/LOAEL_mg_corrected_smiles_mmol.csv | 568 ----------- regression/LOAEL_mmol_corrected_smiles.csv | 568 ----------- regression/LOAEL_mmol_corrected_smiles.json | 6 - regression/MOU_complete.csv | 403 -------- regression/MOU_lazar_predictions.csv | 30 - regression/MOU_orig-features.csv | 402 -------- regression/MOU_test.csv | 41 - regression/MOU_training.csv | 363 ------- regression/Mouse_TD50.csv | 403 -------- regression/Mouse_TD50.json | 6 - regression/RAT_complete.csv | 512 ---------- regression/RAT_lazar_predictions.csv | 43 - regression/RAT_orig-features.csv | 512 ---------- regression/RAT_test.csv | 52 - regression/RAT_training.csv | 461 --------- regression/Rat_TD50.csv | 512 ---------- regression/Rat_TD50.json | 6 - regression/common-test.csv | 435 -------- regression/swissMouse_chron_LOAEL.csv | 394 -------- regression/swissMouse_chron_LOAEL_mmol.csv | 394 -------- regression/swissMouse_chron_LOAEL_mmol.json | 5 - regression/swissMultigen_LOAEL.csv | 399 -------- regression/swissMultigen_LOAEL_mmol.csv | 399 -------- regression/swissMultigen_LOAEL_mmol.json | 5 - regression/swissRat_chron_LOAEL.csv | 494 --------- regression/swissRat_chron_LOAEL_mmol.csv | 494 --------- regression/swissRat_chron_LOAEL_mmol.json | 5 - test-correlation-plot.R | 15 + test-prediction-plot.R | 21 + test-validation.rb | 26 + unique-smiles.rb | 19 + 188 files changed, 8096 insertions(+), 23865 deletions(-) create mode 100644 .gitignore create mode 100644 Makefile create mode 100644 NestecNestlereportdraft2.txt delete mode 100644 README.md create mode 100644 create-combined.rb create mode 100644 create-median-correlation.rb create mode 100644 create-test.rb delete mode 100644 create_nestec_models.rb create mode 100644 crossvalidation-plots.R create mode 100644 crossvalidation.rb create mode 100644 data/LOAEL_mg_corrected_smiles_mmol.csv create mode 100644 data/LOAEL_mg_corrected_smiles_mmol.json create mode 100644 data/SMARTS_InteLigand.txt create mode 100644 data/combined-cv.csv create mode 100644 data/combined-cv.id 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pandoc-crossref --filter pandoc-citeproc -o loael.pdf loael.md + +loael.md: loael.Rmd figures # TODO: add further dependencies + Rscript --vanilla -e "library(knitr); knit('loael.Rmd');" + +loael.docx: loael.md + pandoc --filter pandoc-crossref --filter pandoc-citeproc loael.md -s -o loael.docx + +# Figures + +figures: datasets validations figure/functional-groups.pdf figure/test-prediction.pdf figure/test-correlation.pdf figure/crossvalidation.pdf figure/dataset-variability.pdf + +figure/functional-groups.pdf: data/functional-groups-reduced4R.csv functional-groups.R + Rscript functional-groups.R +figure/dataset-variability.pdf: data/mazzatorta.csv data/swiss.csv dataset-variability.R + Rscript dataset-variability.R + +figure/crossvalidation.pdf: data/combined-cv.csv + Rscript crossvalidation-plots.R + +figure/test-prediction.pdf: data/combined-test-predictions.csv data/median-correlation.csv test-prediction-plot.R + Rscript test-prediction-plot.R + +figure/test-correlation.pdf: data/combined-test-predictions.csv data/median-correlation.csv test-correlation-plot.R + Rscript test-correlation-plot.R + +# Validations + +validations: data/combined-cv.csv data/combined-test-predictions.csv + +data/combined-cv.csv: crossvalidation.rb data/combined.csv + ruby crossvalidation.rb combined.csv + +data/combined-test-predictions.csv: test-validation.rb data/test.csv data/combined.csv + ruby test-validation.rb combined.csv + +# Datasets + +datasets: data/median-correlation.csv data/test.csv data/combined.csv data/mazzatorta.csv data/swiss.csv data/test.json data/combined.json data/mazzatorta.json data/swiss.json + +# Medians for dataset correlation +data/median-correlation.csv: create-median-correlation.rb data/mazzatorta.csv data/swiss.csv + ruby create-median-correlation.rb + +# Test set +data/test.csv: create-test.rb data/mazzatorta.csv data/swiss.csv + ruby create-test.rb + +data/test.json: data/mazzatorta.json + cp data/mazzatorta.json data/test.json + +# Combined training set +data/combined.csv: create-combined.rb data/mazzatorta.csv data/swiss.csv + ruby create-combined.rb + +data/combined.json: data/mazzatorta.json + cp data/mazzatorta.json data/combined.json + +# Datasets with unique smiles +data/mazzatorta.csv: unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv + ruby unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv "mazzatorta" + +data/mazzatorta.json: data/LOAEL_mg_corrected_smiles_mmol.json + cp data/LOAEL_mg_corrected_smiles_mmol.json data/mazzatorta.json + +data/swiss.csv: unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv + ruby unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv "swiss" + +data/swiss.json: data/swissRat_chron_LOAEL_mmol.json + cp data/swissRat_chron_LOAEL_mmol.json data/swiss.json + +clean: + cd data && rm `ls -I "*LOAEL*" -I "*functional*" -I "*SMARTS*"` diff --git a/NestecNestlereportdraft2.txt b/NestecNestlereportdraft2.txt new file mode 100644 index 0000000..75c71f3 --- /dev/null +++ b/NestecNestlereportdraft2.txt @@ -0,0 +1,521 @@ +First report: Improving the performance, transparence and application of in silico models applied to risk assessment + +in silico toxicology gmbh +Table of contents + + +Table of contents +D1. Report documenting the work done +Rebuilding the original models +Internal descriptor calculation +lazar refactoring +Exploratory analysis of the Swiss Federal Office of Public Health LOAEL database +Discussions and preprocessing +Missing and invalid SMILES +Duplicates in the datasets +“0” values in measured data +Comparison of new swiss datasets with the old LOAEL dataset +Endpoint selection +CheS-Mapper analysis of LOAEL datasets +Graphical user interface +Docker virtualization +D4. Report documenting the performance of the new model compared to the old one +LOAEL validation results +MOUSE and RAT Carcinogenicity (TD50) validation results +D5. New models implemented in the internal virtual machine including the batch mode +New Graphical User Interface (GUI) +1. Modes +2. Select the endpoints to be predicted +3. Start the prediction +LAZAR Docker Service Environment +Docker images vs. containers +References +________________ +D1. Report documenting the work done +Rebuilding the original models +The lazar framework and its underlying computational chemistry libraries have changed substantially since the delivery of the last virtual machine. For this reason it was necessary to recreate the original models with the current lazar version (spring 2015). Initial focus was the LOAEL model. +It was impossible to reproduce the original results due to a bug in the R code of the original version, affecting the contribution of duplicated structures in the training set and causing slightly too optimistic validation results in the presence of duplicates. Still the new model performs comparable to the old one (Table 1: Model a vs Model b) with the same descriptor values. + + +Internal descriptor calculation +In order to substitute the external descriptor calculation service (Ambit) with internal descriptor calculation the computational chemistry libraries OpenBabel, CDK and JOELib were added to the lazar framework. This required substantial modifications of the framework (e.g. for the internal generation and caching of 3D structures), but ultimately led to a larger number of successfully calculated descriptors (especially 3D descriptors, see Table1, Model c). + + +Model + Dataset + Model + Features + r² + Number of unpredicted compounds(of 439) + a) + LOAEL-mol + original + original + 0.507 + N/A + b) + + + new + original + 0.5 + 20 + c) + + + new + new + 0.506 + 12 + Table1: Leave-one-out validation for the LOAEL model + + +lazar refactoring +While working with the LOAEL models and other datasets we realized that the current lazar version has several scalability and performance problems, especially for large datasets. In order to address these issues we had to revise previous design decisions (e.g. RDF de/serialization, separate webservices for each OpenTox object) and refactor the lazar framework. +This was a major effort, because it required a complete restructuring of the codebase and a rewrite of large parts of the code. Ultimately we were able to +* speedup prediction (and validation) substantially (> 1000 times faster) +* remove system bottlenecks for large datasets +* improve modularization for experiments with similarity and prediction algorithms +* simplify the installation process +* reduce and simplify the codebase to improve maintenance +Despite a major rewrite lazar still follows the same basic read-across principle of searching for similar compounds and using their experimental data for building a local model. At the moment the following algorithm modifications have been made in comparison to the original lazar models: +* Neighbor search is based on MolPrint2D (Bender 2004) instead of Fminer fragments +* Regression predictions are obtained from the weighted average of neighbor activities instead of radial SVM models +This selection can be seen as the simplest algorithms that provide reasonable performance in terms of speed, predictivity and number of predictable compounds. They will serve as a baseline for the investigation of more complex algorithms (e.g. more sophisticated local models). + + +Exploratory analysis of the Swiss Federal Office of Public Health LOAEL database +Discussions and preprocessing + + +The spreadsheet of the swiss data has four tables: Codes, rat_chron, mouse_chron and multigen. +* “Codes” contains descriptions of column names of the following three tables +* “rat_chron” shows rat study data including identifier and measured values +* “mouse_chron” shows mouse study data including identifier and measured values +* “multigen” shows multi-generation rat study data including identifier and measured values + + +Common columns with identifier are “CASNR”, “CAS name”, “SMILES”. +All study tables provide a “function” and chemical “class” for the studies. + + +Missing and invalid SMILES +Unfortunately no identifier is complete across all compound therefore we focused on SMILES. Missing SMILES were generated from other identifiers when available. + + +study type/ table + rat_chron + mouse_chron + multigen + missing SMILES + 35 + 27 + 31 + invalid SMILES + 9 + 6 + 9 + corrected SMILES + 44 + 33 + 40 + Detailed tables: +https://docs.google.com/spreadsheets/d/14P8F-3iX5gr5FbN7oSeuwabUOr_xdDhhr5KwiUX6LXY/edit?usp=sharing + + +Duplicates in the datasets +The swiss data has duplicate compounds for each study type but also across all types. + + +study type/ table + rat_chron + mouse_chron + multigen + all + # studies/ compounds + 578 + 488 + 517 + 1583 + unique structures + 428 + 409 + 402 + 439 + corrected SMILES + 44 + 33 + 40 + 117 + unique added SMILES + 38 + 31 + 35 + 39 + + +This table shows that across the study type mostly the same compound are present. Over all tables 39 compounds have invalid or missing SMILES available but all of them could be corrected or created. + + +“0” values in measured data +Studies with undefined (“0”) or empty entries for “dose value”(endpoint) were removed from the tables. + + +The resulting datasets are still separated by their study type (rat, mouse and multigen). Each table includes the chemical structure as SMILES and all provided “food concentration” and “dose” values. This structure is ideal to continue with analysis and modelling. Initial modelling tests with lazar were successful. + + + + +Comparison of new swiss datasets with the old LOAEL dataset +Endpoint selection +The measured value "LOAEL parental as dose (mg/kg bw per day)" is present in all new study types and selected as main endpoint for the data comparison. + + +The following table shows the overlap of datasets. It lists the number of compounds that are common in both datasets. The diagonal shows the total number of compounds and the number of unique structures. + + + + + LOAEL old + LOAEL rat + LOAEL mouse + LOAEL multigen + LOAEL old + 562 (439) + 162 + 144 + 140 + LOAEL rat + + + 493 (381) + 322 + 321 + LOAEL mouse + + + + + 393 (339) + 292 + LOAEL multigen + + + + + + + 398 (340) + + +Number of unique structures that are only present one dataset: +LOAEL old + LOAEL rat + LOAEL mouse + LOAEL multigen + 269 + 13 + 4 + 8 + + +Unique structures that are not in LOAEL old: + + + LOAEL rat + LOAEL mouse + LOAEL multigen + Not in LOAEL old + 219 + 195 + 200 + The new LOAEL tables have the majority of structures in common. + + +There are many compounds included in more than one dataset. But it is possible to build models with the data even if the applicability domain will be very similar. +Since the old LOAEL data is based on rat data it is probably beneficial to merge them with the swiss rat data. + + +CheS-Mapper analysis of LOAEL datasets + + +CheS-Mapper (Chemical Space Mapping and Visualization in 3D, http://ches-mapper.org/, Gütlein 2012) can be used to analyze the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. CheS-Mapper embeds a dataset into 3D space, such that compounds with similar feature values are close to each other. +We explored the structural and physico-chemical diversity of the different LOAEL datasets in an interactive section together with Elena LoPiparo. The main conclusion was that old and new LOAEL datasets cover a similar chemical space and we recommend to merge them into a single dataset for LOAEL model development. +The following two screenshots visualise the comparison. The datasets are embeded into 3D Space based on structural fragments from three Smart list (OpenBabel FP3, OpenBabel FP4 and OpenBabel MACCS). + + +Blue dots are the swiss datasets, red dots represent the old dataset. + + + + +Blue dots represent the old dataset, red is mouse, green is multigen and yellow is rat. + + +Graphical user interface +In order to adapt to the new lazar framework a new graphical interface had to be written. The new version includes batch predictions, a detailed description can be found section D5. +Docker virtualization +In order to meet requirements of the IT-department new versions are delivered as docker images. Our docker images are now completely self-contained and do not need any external services. Section D5 contains instructions for the installation of IST docker images and some background information. + + +D4. Report documenting the performance of the new model compared to the old one + + +LOAEL validation results + + +The validation results are based on three independent 10 fold crossvalidations. + + + + +model + r² + Root Mean Square Error + Mean Absolute Error + number unpredicted + based on + LOAEL-mmol (Nestle docker 2015) + 0.29/0.292/0.294 + 0.905/0.89/0.895 + 0.687/0.688/0.694 + 227/224/225 (of 567) + 3 x 10 fold cross validations + LOAEL-mmol (Nestle VM 2012) + 0.506 + 0.762 + 0.594 + N/A + LOO cross validation + + +This table indicates that the predictivity of the latest LOAEL models is still lower than the old LOAEL model and the LOAEL models developed at the beginning of the project. Predictivities can be increased substantially by raising similarity thresholds for neighbors, but this comes at the cost of a larger number of unpredicted compounds. We are presently using a very simple (but fast) regression algorithm (weighted neighbor average) and hope to increase the model accuracy with slightly more complex local regression algorithms (e.g. local linear regression). + + +MOUSE and RAT Carcinogenicity (TD50) validation results + + + + +The validation results (2015) are based on three independent 10 fold crossvalidations. + + + + +model + r² + Root Mean Square Error + Mean Absolute Error + number unpredicted + based on + Rat (Nestle docker 2015) + 0.28/0.299/0.23 + 1.188/1.156/1.25 + 0.909/0.898/0.928 + 37/38/33 (of 511) + 3 x 10 fold cross validations + Mouse (Nestle docker 2015) + 0.207/0.232/0.226 + 1.066/1.04/1.045 + 0.779/0.774/0.776 + 31/30/31 (of 402) + 3 x 10 fold cross validations + + +The old mouse and rat carcinogenicity models were validated against a specific testset (which usually leads to overfitting and poorer performance for other predictions). Independent leave-one out crossvalidation experiments with these models showed that the actual r² of these models is lower than 0.1. This indicates that the new models are already much more accurate than the old ones and we hope to increase the predictivity further with better similarity and regression algorithms. + + +D5. New models implemented in the internal virtual machine including the batch mode + + +IST delivered 2 versions of the virtual machine (as docker images) to Nestles IT department. The following two sections contain detailed descriptions of the graphical user interface and of the installation and maintenance of IST docker images. +New Graphical User Interface (GUI) + + +LAZAR comes with a simple GUI (Graphical User Interface) for inputting data and viewing prediction results. It contains two main pages: + + +Start page: + + +1. Modes: +1.1 Single mode - Input a single compound that should be predicted. +1.2 Batch mode - Upload a file with several compounds. + +1. Select a model for the endpoints to be predicted + 1. Inspect details and validation results of a model + + + 3. Start the prediction + + +Result page: + + +1. Single mode: + 1. Overview of the prediction results. + 2. View a list of the neighbor compounds for each selected model. + + +1. Batch mode: + 1. Overview of the prediction results. + 2. Download the prediction results in a CSV file. +1. Modes + + +1.1 +Draw a compound with the JSME Modular Editor from Peter Ertl + + +1.1 +Or insert a SMILES string + + +1.2 +Select and upload a file for batch predictions. Requires a CSV file (select “Export to CSV” in Excel or other Spreadsheet programs) with the type (SMILES or InChI) defined in the first header followed by the compounds in the first column. All other columns are ignored from this file. + + +Example input: + + +SMILES +CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1 +O=C1NC(=O)NC=C1 +O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O +O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 +CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br +C1CCCCC1C2CCCCC2 +C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2 +CCCCCCCCCCCCCO + + +2. Select the endpoints to be predicted + + + + +Choose one or more endpoint models. + + +2.1 + + + + +Detailed model information can be displayed with the Details | Validation button. It contains details about the training dataset, the modelling algorithm and validation results. Models are validated with three independent 10-fold crossvalidations. + + +3. Start the prediction + + + + +The Predict button starts the prediction process. Calculations may take some time, you will be directed to the Results page. + + + + +Result page: + + +The Result page appearance depends on the selected prediction mode. +With “1.1 Single mode” an overview of prediction results will be displayed in a single row: + + + + +The first cell depicts the input structure, the remaining entries display prediction results. +Predictions are shown in molar and weight units. Measured activities will be displayed, if the training dataset contains the query structure. The confidence value indicates the reliability of the prediction. +IMPORTANT: At the time of writing this report confidence values are not working properly for regression models! Please inspect the neighbors (see below) to estimate the reliability of predictions. + + + + +The following table gives an overview of similar (neighbor) compounds that have been used for the prediction: + + + + + + +The table displays the chemical structure, measured activities and the similarity of all neighbor. If the training dataset contains duplicated structures with different measured activities they will be treated as separate neighbors and influence the prediction results accordingly. +Neighbors are sorted by default by descending similarities, other sorting criteria can be selected with a click on the arrows in the table header. +Select one of the tabs at the top to switch to another endpoint. + + +With “1.2 Batch mode” the result page is slightly different: + + + + + + +Results are displayed in a table with prediction results for all submitted compounds. Each row displays the same information as the overview in “1.1 Single mode”. + + +Additionally the table can be downloaded as CSV file (choose “Import CSV” to import into Excel or other Spreadsheet programs). + + + + + + +The resulting file contains the same information as the GUI table. + + +LAZAR Docker Service Environment + + +The LAZAR service comes with his own environment that includes everything needed to run the service without changes to your operating system (OS) . +In order to achieve this we use the Docker environment (www.docker.com) which is a code platform where you can install and manage virtual a OS on your host machine. Docker is the only program that is needed to be installed on the host OS. +The main benefit of running lazar in a docker image is the independence from the host OS and the possibility for versioning the different development stages of our service. + + +Docker manages different stages of an OS and all included programs and services as images. These images can be shared with the external Docker HUB service (https://hub.docker.com) via SSH access to keep them private. + + +We started with Debian 7 as the OS for the LAZAR service followed by an installation of all necessary programs and tools required for the service. The LAZAR service provided is actually separated into the main LAZAR code and the LAZAR-GUI interface. After installation we took a snapshot of the current state of the virtual OS in order to save all installed programs within this Docker image. + + +docker pull gebele/nestec:v7 + + + + +To use this image you have to download the image via the docker platform installed on your host OS and start it by passing some extra flags. + + +docker run -p 8088:8088 -itd gebele/nestec:v7 bash -c "/etc/init.d/supervisor start && /etc/init.d/lazar start" + + +-p, allows you to route the internal port 8088 to any of your host ports (in this case also 8088). +-itd, tells the docker image to run in detached mode with a console. +gebele/nestec:v7, describes the actual name of the image and a tag (in this case v7 which we use for versioning). +-c, tells the interactive image console to run a command. + + +This builds a running Docker container where the LAZAR service is up and running inside. Point your browser to http://localhost:8088/ and you can see the LAZAR-GUI. + + + + + + +Docker images vs. containers + + +To understand the difference of an image and container you can see images as versions of the service and containers as the service program you actually work with. + + +Every run command creates a new container from an image. This behavior can be used to run several instances of the LAZAR service in parallel. For example if you want to run different development stages to compare or if you like to give several users their own instance of the same version to work with, all you have to do is give each container its own port forwarding to the host by adjust the -p flag with different host ports. + + +A running container can be stopped with the docker stop CONTAINER_ID command which is commonly used for stopping an old version before you update and run a new version. If for any reason you want re-run an older LAZAR version you can just start the container again docker start CONTAINER_ID and the LAZAR service gets automatically started again and works like you leaved it the last time. + + +________________ +References +Andreas Bender, Hamse Y. Mussa, and Robert C. Glen. Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naive Bayesian Classifier. J. Chem. Inf. Comput. Sci. 2004, 44, 170-178. + + +Gütlein M, Karwath A, Kramer S. CheS–Mapper–Chemical space mapping and visualization in 3D. J Cheminform. 2012;4:7. doi: 10.1186/1758-2946-4-7. [PubMed] [Cross Ref] \ No newline at end of file diff --git a/README.md b/README.md deleted file mode 100644 index 20ef7cc..0000000 --- a/README.md +++ /dev/null @@ -1,5 +0,0 @@ -# lazar-nestec-data - -- Nestec lazar datasets -- Scripts to generate prediction models and crossvalidations -- Database dumps diff --git a/create-combined.rb b/create-combined.rb new file mode 100644 index 0000000..ef3c7a2 --- /dev/null +++ b/create-combined.rb @@ -0,0 +1,34 @@ +require_relative 'include.rb' + +old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv") +new = Dataset.from_csv_file File.join(DATA,"swiss.csv") + +common_compound_ids = (old.compound_ids + new.compound_ids).uniq + +data = [] +common_compound_ids.each do |cid| + c = Compound.find cid + old_values = old.values(c,old.features.first) + new_values = new.values(c,new.features.first) + identical = old_values & new_values + unless identical.empty? + old_values -= identical + new_values -= identical + end + identical.each do |v| + data << [c.smiles,v,"mazzatorta, swiss"] + end + old_values.each do |v| + data << [c.smiles,v,"mazzatorta"] + end + new_values.each do |v| + data << [c.smiles,v,"swiss"] + end +end + +data.sort!{|a,b| a[1] <=> b[1]} + +CSV.open(File.join(DATA,"combined.csv"),"w+") do |csv| + csv << ["SMILES","LOAEL","Dataset"] + data.each{|r| csv << r} +end diff --git a/create-median-correlation.rb b/create-median-correlation.rb new file mode 100644 index 0000000..9a2f6f5 --- /dev/null +++ b/create-median-correlation.rb @@ -0,0 +1,28 @@ +require_relative 'include.rb' + +old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv") +new = Dataset.from_csv_file File.join(DATA,"swiss.csv") + +common_compound_ids = (old.compound_ids & new.compound_ids).uniq + +data = [] +common_compound_ids.each do |cid| + c = Compound.find cid + old_values = old.values(c,old.features.first) + new_values = new.values(c,new.features.first) + identical = old_values & new_values + unless identical.empty? + old_values -= identical + new_values -= identical + end + unless old_values.empty? or new_values.empty? + data << [c.smiles,old_values.median,new_values.median] + end +end + +data.sort!{|a,b| a[1] <=> b[1]} + +CSV.open(File.join(DATA,"median-correlation.csv"),"w+") do |csv| + csv << ["SMILES","mazzatorta","swiss"] + data.each{|r| csv << r} +end diff --git a/create-test.rb b/create-test.rb new file mode 100644 index 0000000..c186a11 --- /dev/null +++ b/create-test.rb @@ -0,0 +1,34 @@ +require_relative "include.rb" + +old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv") +new = Dataset.from_csv_file File.join(DATA,"swiss.csv") + +common_compound_ids = (old.compound_ids & new.compound_ids).uniq + +data = [] +common_compound_ids.each do |cid| + c = Compound.find cid + old_values = old.values(c,old.features.first) + new_values = new.values(c,new.features.first) + identical = old_values & new_values + unless identical.empty? + old_values -= identical + new_values -= identical + end + identical.each do |v| + data << [c.smiles,v,"mazzatorta, swiss"] + end + old_values.each do |v| + data << [c.smiles,v,"mazzatorta"] + end + new_values.each do |v| + data << [c.smiles,v,"swiss"] + end +end + +data.sort!{|a,b| a[1] <=> b[1]} + +CSV.open(File.join(DATA,"test.csv"),"w+") do |csv| + csv << ["SMILES","LOAEL","Dataset"] + data.each{|r| csv << r} +end diff --git a/create_nestec_models.rb b/create_nestec_models.rb deleted file mode 100644 index bfcf468..0000000 --- a/create_nestec_models.rb +++ /dev/null @@ -1,32 +0,0 @@ -require_relative '../lazar/lib/lazar' -include OpenTox -#$mongo.database.drop -#$gridfs = $mongo.database.fs # recreate GridFS indexes -#=begin -[ - #"Rat_TD50.csv", - #"Mouse_TD50.csv", - #"LOAEL_mg_corrected_smiles_mmol.csv", - #"swissRat_chron_LOAEL_mmol.csv", - #"LOAEL-rat-combined.csv", - "LOAEL-rat-combined_median.csv", - #"LOAEL_mmol_corrected_smiles.csv", - #"swissMouse_chron_LOAEL_mmol.csv", - #"swissMultigen_LOAEL_mmol.csv", - #"swissRat_chron_LOAEL_mmol.csv", - -].each do |file| - file = File.join(File.dirname(__FILE__),"regression",file) - params = { - :prediction_algorithm => "OpenTox::Algorithm::Regression.local_pls_regression", - } - dataset = Dataset.from_csv_file file - model = Model::LazarRegression.create dataset, params - cv = RegressionCrossValidation.create model - puts cv.to_yaml - #Model::Prediction.from_csv_file file, params - #model = Model::LazarRegression.create dataset, params -end -#=end -#`mongodump -h 127.0.0.1 -d production` -#`mongorestore --host 127.0.0.1` diff --git a/crossvalidation-plots.R b/crossvalidation-plots.R new file mode 100644 index 0000000..7b04984 --- /dev/null +++ b/crossvalidation-plots.R @@ -0,0 +1,7 @@ +library(ggplot2) + +combined = read.csv("data/combined-cv.csv",header=T) + +p = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=combined,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Combined") + geom_point() + geom_abline(intercept=0.0) + xlim(-2,4.5) + ylim(-2,4.5) + +ggsave(file='figure/crossvalidation.pdf', plot=p) diff --git a/crossvalidation.rb b/crossvalidation.rb new file mode 100644 index 0000000..1371eb9 --- /dev/null +++ b/crossvalidation.rb @@ -0,0 +1,25 @@ +require_relative 'include.rb' + +name = File.basename ARGV[0], ".csv" +file = File.join DATA,ARGV[0] +csv_file = File.join(DATA,ARGV[0].sub(/.csv/,'-cv.csv')) +id_file = File.join(DATA,ARGV[0].sub(/.csv/,'-cv.id')) +dataset = Dataset.from_csv_file file +model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression") +#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") +#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average") +cv = RegressionCrossValidation.create model +File.open(id_file,"w+"){|f| f.puts cv.id} + +data = [] +cv.predictions.each do |p| + smi = Compound.find(p[0]).smiles + data << [smi,p[1].median,p[2],p[3]] +end + +data.sort!{|a,b| a[1] <=> b[1]} + +CSV.open(csv_file,"w+") do |csv| + csv << ["SMILES","LOAEL_measured_median","LOAEL_predicted","Confidence"] + data.each{|r| csv << r} +end diff --git a/data/LOAEL_mg_corrected_smiles_mmol.csv b/data/LOAEL_mg_corrected_smiles_mmol.csv new file mode 100644 index 0000000..921a53b --- /dev/null +++ b/data/LOAEL_mg_corrected_smiles_mmol.csv @@ -0,0 +1,568 @@ +SMILES,LOAEL_mmol_kg_bw_day +C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],7.531899781214326 +O1C(=O)C(O)=C(O)C1C(O)CO,17.323010613197102 +C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,1.119409718240544 +c(cccc1)(c1)C(C)C,3.8438632722857955 +O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.1556100397968727 +O=C(OCC)c(c(ccc1)C(=O)OCC)c1,19.95615854702247 +O=C(OC(OC(OC1C)C)C1)C,0.7175892491582392 +Oc(c(ccc1)C)c1C,0.04911414454620167 +Oc(ccc(c1C)C)c1,0.1145996706078039 +O=C(OCC)C=C,2.477130986890983 +c(cccc1)(c1)CC,3.843074459567654 +OCCO,4.027850816139244 +c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,8.919866912731305 +O=C,2.73096831477274 +O=C(O)C=CC(=O)O,9.313172081918696 +OCC(O)CO,74.73899985905678 +O=C(OC)c(ccc(O)c1)c1,9.858865736182537 +O=C(OCCC)c(ccc(O)c1)c1,8.324062177858794 +CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,1.3277652171188237 +OC(C(CCC1C)C(C)C)C1,3.7948308388559964 +O=C(O)C(=C)C,2.8807316686731115 +O=C(OC)c(c(O)ccc1)c1,2.366127776683809 +Oc(cccc1)c1,3.655248831064175 +O=C(OCCC)c(cc(O)c(O)c1O)c1,4.071644352421931 +OCC(O)C1C(O)=C(O)C(=O)O1,8.82332300652517 +c(cccc1)(c1)C=C,0.20163396483810905 +O=Cc(occ1)c1,0.624453213155231 +NCCNc1cccc2ccccc12,0.4241543329029509 +CN(C)(C)CCCl,2.2427665071284903 +O=C(Nc(ccc(c1)C(=O)CCl)c1)C,7.465334624174738 +c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,0.09027148189044054 +CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),0.03228091610123117 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+CCCOC(=O)NCCCN(C)C,3.611885866531256 +COC(=O)NC1=NC2=CC=CC=C2N1,0.3922867840256219 +CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,0.051618595485714625 +CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984 +N(C(=S)SSC(N(C)C)=S)(C)C,0.04990997903448147 +C1=NNC(=N1)N,0.059467202410657664 +CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.17563456769307506 +C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,0.0008571117562305596 +O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.022530984690614337 +N(C(=S)NC1)C1,0.012235931468603481 +C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,0.06559798797851273 +CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,0.07537743365466734 +C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.35125671098854394 +CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,10.50761860949369 +CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,0.015081279803436631 +CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,0.13990757146198934 +C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.03679735812631385 +CC1=NC=C(N1C)[N+](=O)[O-],0.10628650675790867 +CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,0.07234386441112595 +CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0011109849279118543 +COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,0.08959030532555236 +CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,1.531109972815908 +COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.006342219438128827 +CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,0.33750750616693714 +C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.09163218547527233 +CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.023460058312320942 +C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.056422615793681234 +CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0027774623197796356 +COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.001616797099077973 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.027507493728979118 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.013753746864489559 +CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,0.058364575374860554 +C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],1.159340984210935 +c(cccc1)(c1)C=C,3.8406469492973154 diff --git a/data/LOAEL_mg_corrected_smiles_mmol.json b/data/LOAEL_mg_corrected_smiles_mmol.json new file mode 100644 index 0000000..10b52ac --- /dev/null +++ b/data/LOAEL_mg_corrected_smiles_mmol.json @@ -0,0 +1,5 @@ +{ + "species": "Rat", + "endpoint": "Lowest observed adverse effect level (LOAEL)", + "unit": "mmol/kg_bw/day" +} diff --git a/data/SMARTS_InteLigand.txt b/data/SMARTS_InteLigand.txt new file mode 100644 index 0000000..23bc6e2 --- /dev/null +++ b/data/SMARTS_InteLigand.txt @@ -0,0 +1,983 @@ +# +# SMARTS Patterns for Functional Group Classification +# +# written by Christian Laggner +# Copyright 2005 Inte:Ligand Software-Entwicklungs und Consulting GmbH +# +# Released under the Lesser General Public License (LGPL license) +# see http://www.gnu.org/copyleft/lesser.html +# Modified from Version 221105 +##################################################################################################### + +# General Stuff: +# These patters were written in an attempt to represent the classification of organic compounds +# from the viewpoint of an organic chemist. +# They are often very restrictive. This may be generally a good thing, but it also takes some time +# for filtering/indexing large compound sets. +# For filtering undesired groups (in druglike compounds) one will want to have more general patterns +# (e.g. you don't want *any* halide of *any* acid, *neither* aldehyde *nor* formyl esters and amides, ...). +# + +# Part I: Carbon +# ============== + + +# I.1: Carbon-Carbon Bonds +# ------------------------ + +# I.1.1 Alkanes: + +Primary_carbon: [CX4H3][#6] + +Secondary_carbon: [CX4H2]([#6])[#6] + +Tertiary_carbon: [CX4H1]([#6])([#6])[#6] + +Quaternary_carbon: [CX4]([#6])([#6])([#6])[#6] + + +# I.1.2 C-C double and Triple Bonds + +Alkene: [CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] +# sp2 C may be substituted only by C or H - +# does not hit ketenes and allenes, nor enamines, enols and the like + +Alkyne: [CX2]#[CX2] +# non-carbon substituents (e.g. alkynol ethers) are rather rare, thus no further discrimination + +Allene: [CX3]=[CX2]=[CX3] + + +# I.2: One Carbon-Hetero Bond +# --------------------------- + + +# I.2.1 Alkyl Halogenides + +Alkylchloride: [ClX1][CX4] +# will also hit chloromethylethers and the like, but no chloroalkenes, -alkynes or -aromats +# a more restrictive version can be obtained by modifying the Alcohol string. + +Alkylfluoride: [FX1][CX4] + +Alkylbromide: [BrX1][CX4] + +Alkyliodide: [IX1][CX4] + + +# I.2.2 Alcohols and Ethers + +Alcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])] +# nonspecific definition, no acetals, aminals, and the like + +Primary_alcohol: [OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])] + +Secondary_alcohol: [OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])] + +Tertiary_alcohol: [OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])] + +Dialkylether: [OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] +# no acetals and the like; no enolethers + +Dialkylthioether: [SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] +# no acetals and the like; no enolethers + +Alkylarylether: [OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] +# no acetals and the like; no enolethers + +Diarylether: [c][OX2][c] + +Alkylarylthioether: [SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] + +Diarylthioether: [c][SX2][c] + +Oxonium: [O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])] +# can't be aromatic, thus O and not #8 + +# I.2.3 Amines + +Amine: [NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])] +# hits all amines (prim/sec/tert/quart), including ammonium salts, also enamines, but not amides, imides, aminals, ... + +# the following amines include also the protonated forms + +Primary_aliph_amine: [NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] + +Secondary_aliph_amine: [NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] + +Tertiary_aliph_amine: [NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] + +Quaternary_aliph_ammonium: [NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] + +Primary_arom_amine: [NX3H2+0,NX4H3+]c + +Secondary_arom_amine: [NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] + +Tertiary_arom_amine: [NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] + +Quaternary_arom_ammonium: [NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] + +Secondary_mixed_amine: [NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])] + +Tertiary_mixed_amine: [NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])] + +Quaternary_mixed_ammonium: [NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])] + +Ammonium: [N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])] +# only C and H substituents allowed. Quaternary or protonated amines +# NX4+ or Nv4+ is not recognized by Daylight's depictmatch if less than four C are present + + +# I.2.4 Others + +Alkylthiol: [SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])] + +Dialkylthioether: [SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])] + +Alkylarylthioether: [SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])] + +Disulfide: [SX2D2][SX2D2] + +1,2-Aminoalcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])] +# does not hit alpha-amino acids, enaminoalcohols, 1,2-aminoacetals, o-aminophenols, etc. + +1,2-Diol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H] +# does not hit alpha-hydroxy acids, enolalcohols, 1,2-hydroxyacetals, 1,2-diphenols, etc. + +1,1-Diol: [OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H] + +Hydroperoxide: [OX2H][OX2] +#does not neccessarily have to be connected to a carbon atom, includes also hydrotrioxides + +Peroxo: [OX2D2][OX2D2] + +Organolithium_compounds: [LiX1][#6,#14] + +Organomagnesium_compounds: [MgX2][#6,#14] +# not restricted to Grignard compounds, also dialkyl Mg + +Organometallic_compounds: [!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-] +# very general, includes all metals covalently bound to carbon + + +# I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives) +# ---------------------------- + +# I.3.1 Double Bond to Hetero + +Aldehyde: [$([CX3H][#6]),$([CX3H2])]=[OX1] +# hits aldehydes including formaldehyde + +Ketone: [#6][CX3](=[OX1])[#6] +# does not include oxo-groups connected to a (hetero-) aromatic ring + +Thioaldehyde: [$([CX3H][#6]),$([CX3H2])]=[SX1] + +Thioketone: [#6][CX3](=[SX1])[#6] +# does not include thioxo-groups connected to a (hetero-) aromatic ring + +Imine: [NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])] +# nitrogen is not part of an amidelike strukture, nor of an aromatic ring, but can be part of an aminal or similar + +Immonium: [NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])] + +Oxime: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H] + +Oximether: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])] +# ether, not ester or amide; does not hit isoxazole + + +# I.3.2. Two Single Bonds to Hetero + +Acetal: [OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] +# does not hit hydroxy-methylesters, ketenacetals, hemiacetals, orthoesters, etc. + +Hemiacetal: [OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] + +Aminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] +# Ns are not part of an amide or similar. v3 ist to exclude nitro and similar groups + +Hemiaminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H] + +Thioacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])] + +Thiohemiacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H] + +Halogen_acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] +# hits chloromethylenethers and other reactive alkylating agents + +Acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] +# includes all of the above and other combinations (S-C-N, hydrates, ...), but still no aminomethylenesters and similar + +Halogenmethylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] +# also reactive alkylating agents. Acid does not have to be carboxylic acid, also S- and P-based acids allowed + +NOS_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] +# Same as above, but N,O or S instead of halogen. Ester/amide allowed only on one side + +Hetero_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] +# Combination of the last two patterns + +Cyanhydrine: [NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H] + + +# I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar) + +Chloroalkene: [ClX1][CX3]=[CX3] + +Fluoroalkene: [FX1][CX3]=[CX3] + +Bromoalkene: [BrX1][CX3]=[CX3] + +Iodoalkene: [IX1][CX3]=[CX3] + +Enol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3] +# no phenols + +Endiol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H] +# no 1,2-diphenols, ketenacetals, ... + +Enolether: [OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3] +# finds also endiodiethers, but not enolesters, no aromats + +Enolester: [OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])] + + +Enamine: [NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3] +# does not hit amines attached to aromatic rings, nor may the nitrogen be aromatic + +Thioenol: [SX2H][CX3;$([H1]),$(C[#6])]=[CX3] + +Thioenolether: [SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3] + + +# I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives) +# ------------------------------ + +Acylchloride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1] + +Acylfluoride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1] + +Acylbromide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1] + +Acyliodide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1] + +Acylhalide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1] +# all of the above + + +# The following contains all simple carboxylic combinations of O, N, S, & Hal - +# - acids, esters, amides, ... as well as a few extra cases (anhydride, hydrazide...) +# Cyclic structures (including aromats) like lactones, lactames, ... got their own +# definitions. Structures where both heteroatoms are part of an aromatic ring +# (oxazoles, imidazoles, ...) were excluded. + +Carboxylic_acid: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])] +# includes carboxylate anions + +Carboxylic_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])] +# does not hit anhydrides or lactones + +Lactone: [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])] +# may also be aromatic + +Carboxylic_anhydride: [CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1]) +# anhydride formed by two carboxylic acids, no mixed anhydrides (e.g. between carboxylic acid and sulfuric acid); may be part of a ring, even aromatic + +Carboxylic_acid_derivative: [$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6] +# includes most of the structures of I.4 and many more, also 1,3-heteroaromatics such as isoxazole + +Carbothioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])] +# hits both tautomeric forms, as well as anions + +Carbothioic_S_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])] + +Carbothioic_S_lactone: [#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])] +# may also be aromatic + +Carbothioic_O_ester: [CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])] + +Carbothioic_O_lactone: [#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])] + +Carbothioic_halide: [CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1] + +Carbodithioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])] + +Carbodithioic_ester: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])] + +Carbodithiolactone: [#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])] + + +Amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +# does not hit lactames + +Primary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2] + +Secondary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])] + +Tertiary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])] + +Lactam: [#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +# cyclic amides, may also be aromatic + +Alkyl_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) +# may be part of a ring, even aromatic. only C allowed at central N. May also be triacyl amide + +N_hetero_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) +# everything else than H or C at central N + +Imide_acidic: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1]) +# can be deprotonated + +Thioamide: [$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +# does not hit thiolactames + +Thiolactam: [#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +# cyclic thioamides, may also be aromatic + + +Oximester: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])] +# may also be part of a ring / aromatic + +Amidine: [NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])] +# only basic amidines, not as part of aromatic ring (e.g. imidazole) + +Hydroxamic_acid: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])] + +Hydroxamic_acid_ester: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])] +# does not hit anhydrides of carboxylic acids withs hydroxamic acids + + +Imidoacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] +# not cyclic + +Imidoacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] +# the enamide-form of lactames. may be aromatic like 2-hydroxypyridine + +Imidoester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] +# esters of the above structures. no anhydrides. + +Imidolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] +# no oxazoles and similar + +Imidothioacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] +# not cyclic + +Imidothioacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] +# the enamide-form of thiolactames. may be aromatic like 2-thiopyridine + +Imidothioester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] +# thioesters of the above structures. no anhydrides. + +Imidothiolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] +# no thioxazoles and similar + +Amidine: [#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])] +# only basic amidines, not substituted by carbonyl or thiocarbonyl, not as part of a ring + +Imidolactam: [#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])] +# one of the two C~N bonds is part of a ring (may be aromatic), but not both - thus no imidazole + +Imidoylhalide: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] +# not cyclic + +Imidoylhalide_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] +# may also be aromatic + +# may be ring, aromatic, substituted with carbonyls, hetero, ... +# (everything else would get too complicated) + +Amidrazone: [$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])] +# hits both tautomers. as above, it may be ring, aromatic, substituted with carbonyls, hetero, ... + + +Alpha_aminoacid: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-] +# N may be alkylated, but not part of an amide (as in peptides), ionic forms are included +# includes also non-natural aminoacids with double-bonded or two aliph./arom. substituents at alpha-C +# N may not be aromatic as in 1H-pyrrole-2-carboxylic acid + +Alpha_hydroxyacid: [OX2H][C][CX3](=[OX1])[OX2H,OX1-] + +Peptide_middle: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] +# finds peptidic structures which are neither C- nor N-terminal. Both neighbours must be amino-acids/peptides + +Peptide_C_term: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-] +# finds C-terminal amino acids + +Peptide_N_term: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] +# finds N-terminal amino acids. As above, N may be substituted, but not part of an amide-bond. + + +Carboxylic_orthoester: [#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6] +# hits also anhydride like struktures (e. g. HC(OMe)2-OC=O residues) + +Ketene: [CX3]=[CX2]=[OX1] + +Ketenacetal: [#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3] +# includes aminals, silylacetals, ketenesters, etc. C=C DB is not aromatic, everything else may be + +Nitrile: [NX1]#[CX2] +# includes cyanhydrines + +Isonitrile: [CX1-]#[NX2+] + + +Vinylogous_carbonyl_or_carboxyl_derivative: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I] +# may be part of a ring, even aromatic + +Vinylogous_acid: [#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])] + +Vinylogous_ester: [#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])] + +Vinylogous_amide: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Vinylogous_halide: [#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1] + + + +# I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives) +# ----------------------------- + +Carbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])] +# may be part of a ring, even aromatic + +Carbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1] + +Carbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])] +# unstable + +Carbonic_acid_derivatives: [!#6][#6X3](=[!#6])[!#6] + + +Thiocarbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])] +# may be part of a ring, even aromatic + +Thiocarbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1] + +Thiocarbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])] + + +Urea:[#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])] +# no check whether part of imide, biuret, etc. Aromatic structures are only hit if +# both N share no double bonds, like in the dioxo-form of uracil + +Thiourea: [#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])] + +Isourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])] +# O may be substituted. no check whether further amide-like bonds are present. Aromatic +# structures are only hit if single bonded N shares no additional double bond, like in +# the 1-hydroxy-3-oxo form of uracil + +Isothiourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])] + +Guanidine: [N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+] +# also hits guanidinium salts. v3 and v4 to avoid nitroamidines + +Carbaminic_acid: [NX3]C(=[OX1])[O;X2H,X1-] +# quite unstable, unlikely to be found. Also hits salts + +Urethan: [#7X3][#6](=[OX1])[#8X2][#6] +# also hits when part of a ring, no check whether the last C is part of carbonyl + +Biuret: [#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3] + +Semicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] + +Carbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1] + +Semicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] + +Carbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1] + +Thiosemicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] + +Thiocarbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1] + +Thiosemicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] + +Thiocarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1] + + +Isocyanate: [NX2]=[CX2]=[OX1] + +Cyanate: [OX2][CX2]#[NX1] + +Isothiocyanate: [NX2]=[CX2]=[SX1] + +Thiocyanate: [SX2][CX2]#[NX1] + +Carbodiimide: [NX2]=[CX2]=[NX2] + +Orthocarbonic_derivatives: [CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I] +# halogen allowed just once, to avoid mapping to -OCF3 and similar groups (much more +# stable as for example C(OCH3)4) + + +# I.6 Aromatics +# ------------- + +# I know that this classification is not very logical, arylamines are found under I.2 ... + +Phenol: [OX2H][c] + +1,2-Diphenol: [OX2H][c][c][OX2H] + +Arylchloride: [Cl][c] + +Arylfluoride: [F][c] + +Arylbromide: [Br][c] + +Aryliodide: [I][c] + +Arylthiol: [SX2H][c] + +Iminoarene: [c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])] +# N may be substituted with H or C, but not carbonyl or similar +# aromatic atom is always C, not S or P (these are not planar when substituted) + +Oxoarene: [c]=[OX1] + +Thioarene: [c]=[SX1] + +Hetero_N_basic_H: [nX3H1+0] +# as in pyrole. uncharged to exclude pyridinium ions + +Hetero_N_basic_no_H: [nX3H0+0] +# as in N-methylpyrole. uncharged to exclude pyridinium ions + +Hetero_N_nonbasic: [nX2,nX3+] +# as in pyridine, pyridinium + +Hetero_O: [o] + +Hetero_S: [sX2] +# X2 because Daylight's depictmatch falsely describes C1=CS(=O)C=C1 as aromatic +# (is not planar because of lonepair at S) + +Heteroaromatic: [a;!c] + + +# Part II: N, S, P, Si, B +# ======================= + + +# II.1 Nitrogen +# ------------- + +Nitrite: [NX2](=[OX1])[O;$([X2]),$([X1-])] +# hits nitrous acid, its anion, esters, and other O-substituted derivatives + +Thionitrite: [SX2][NX2]=[OX1] + +Nitrate: [$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] +# hits nitric acid, its anion, esters, and other O-substituted derivatives + +Nitro: [$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8] +# hits nitro groups attached to C,N, ... but not nitrates + +Nitroso: [NX2](=[OX1])[!#7;!#8] +# no nitrites, no nitrosamines + +Azide: [NX1]~[NX2]~[NX2,NX1] +# hits both mesomeric forms, also anion + +Acylazide: [CX3](=[OX1])[NX2]~[NX2]~[NX1] + +Diazo: [$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] + +Diazonium: [#6][NX2+]#[NX1] + +Nitrosamine: [#7;!$(N*=O)][NX2]=[OX1] + +Nitrosamide: [NX2](=[OX1])N-*=O +# includes nitrososulfonamides + +N-Oxide: [$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] +# Hits both forms. Won't hit azoxy, nitro, nitroso, or nitrate. + + +Hydrazine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])] +# no hydrazides + +Hydrazone: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6] + +Hydroxylamine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])] +# no discrimination between O-, N-, and O,N-substitution + + +# II.2 Sulfur +# ----------- + +Sulfon: [$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])] +# can't be aromatic, thus S and not #16 + +Sulfoxide: [$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])] + +Sulfonium: [S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])] +# can't be aromatic, thus S and not #16 + +Sulfuric_acid: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] +# includes anions + +Sulfuric_monoester: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] + +Sulfuric_diester: [SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] + +Sulfuric_monoamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] + +Sulfuric_diamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Sulfuric_esteramide: [SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] + +Sulfuric_derivative: [SX4D4](=[!#6])(=[!#6])([!#6])[!#6] +# everything else (would not be a "true" derivative of sulfuric acid, if one of the substituents were less electronegative +# than sulfur, but this should be very very rare, anyway) + + + +#### sulfurous acid and derivatives missing!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + + +Sulfonic_acid: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])] + +Sulfonamide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Sulfonic_ester: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])] + +Sulfonic_halide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1] + +Sulfonic_derivative: [SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6] +# includes all of the above and many more +# for comparison: this is what "all sulfonic derivatives but not the ones above" would look like: +# [$([SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6;!O])[!#6]),$([SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[!$([FX1,ClX1,BrX1,IX1]);!$([#6]);!$([OX2H]);!$([OX1-]);!$([OX2][#6;!$(C=[O,N,S])]);!$([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])])] + + +Sulfinic_acid: [SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])] + +Sulfinic_amide: [SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Sulfinic_ester: [SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] + +Sulfinic_halide: [SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1] + +Sulfinic_derivative: [SX3;$([H1]),$([H0][#6])](=[!#6])[!#6] + +Sulfenic_acid: [SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])] + +Sulfenic_amide: [SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Sulfenic_ester: [SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])] + +Sulfenic_halide: [SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1] + +Sulfenic_derivative: [SX2;$([H1]),$([H0][#6])][!#6] + + +# II.3 Phosphorous +# ---------------- + +Phosphine: [PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])] +# similar to amine, but less restrictive: includes also amide- and aminal-analogues + +Phosphine_oxide: [PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])] + +Phosphonium: [P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])] +# similar to Ammonium + +Phosphorylen: [PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])] + + +# conventions for the following acids and derivatives: +# acids find protonated and deprotonated acids +# esters do not find mixed anhydrides ( ...P-O-C(=O)) +# derivatives: subtituents which go in place of the OH and =O are not H or C (may also be O, +# thus including acids and esters) + +Phosphonic_acid: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] +# includes anions + +Phosphonic_monoester: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] + +Phosphonic_diester: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] + +Phosphonic_monoamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphonic_diamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphonic_esteramide: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphonic_acid_derivative: [PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6] +# all of the above and much more + + +Phosphoric_acid: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] +# includes anions + +Phosphoric_monoester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] + +Phosphoric_diester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] + +Phosphoric_triester: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] + +Phosphoric_monoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphoric_diamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphoric_triamide: [PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphoric_monoestermonoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphoric_diestermonoamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphoric_monoesterdiamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphoric_acid_derivative: [PX4D4](=[!#6])([!#6])([!#6])[!#6] + + +Phosphinic_acid: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])] + +Phosphinic_ester: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] + +Phosphinic_amide: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphinic_acid_derivative: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6] + + +Phosphonous_acid: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] + +Phosphonous_monoester: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] + +Phosphonous_diester: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] + +Phosphonous_monoamide: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphonous_diamide: [PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphonous_esteramide: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphonous_derivatives: [PX3;$([D2]),$([D3][#6])]([!#6])[!#6] + + +Phosphinous_acid: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])] + +Phosphinous_ester: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])] + +Phosphinous_amide: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] + +Phosphinous_derivatives: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6] + + +# II.4 Silicon +# ------------ + +Quart_silane: [SiX4]([#6])([#6])([#6])[#6] +# four C-substituents. non-reactive, non-toxic, in experimental phase for drug development + +Non-quart_silane: [SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])] +# has 1-4 hydride(s), reactive. Daylight's depictmatch does not add hydrogens automatically to +# the free positions at Si, thus Hs had to be added implicitly + +Silylmonohalide: [SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6] +# reagents for inserting protection groups + +Het_trialkylsilane: [SiX4]([!#6])([#6])([#6])[#6] +# mostly acid-labile protection groups such as trimethylsilyl-ethers + +Dihet_dialkylsilane: [SiX4]([!#6])([!#6])([#6])[#6] + +Trihet_alkylsilane: [SiX4]([!#6])([!#6])([!#6])[#6] + +Silicic_acid_derivative: [SiX4]([!#6])([!#6])([!#6])[!#6] +# four substituent which are neither C nor H + + +# II.5 Boron +# ---------- + +Trialkylborane: [BX3]([#6])([#6])[#6] +# also carbonyls allowed + +Boric_acid_derivatives: [BX3]([!#6])([!#6])[!#6] +# includes acids, esters, amides, ... H-substituent at B is very rare. + +Boronic_acid_derivative: [BX3]([!#6])([!#6])[!#6] +# # includes acids, esters, amides, ... + +Borohydride: [BH1,BH2,BH3,BH4] +# at least one H attached to B + +Quaternary_boron: [BX4] +# mostly borates (negative charge), in complex with Lewis-base + + + +# Part III: Some Special Patterns +# =============================== + + +# III.1 Chains +# ------------ + +# some simple chains + + + +# III.2 Rings +# ----------- + +Aromatic: a + +Heterocyclic: [!#6;!R0] +# may be aromatic or not + +Epoxide: [OX2r3]1[#6r3][#6r3]1 +# toxic/reactive. may be annelated to aromat, but must not be aromatic itself (oxirane-2,3-dione) + +NH_aziridine: [NX3H1r3]1[#6r3][#6r3]1 +# toxic/reactive according to Maybridge's garbage filter + +Spiro: [D4R;$(*(@*)(@*)(@*)@*)] +# at least two different rings can be found which are sharing just one atom. +# these two rings can be connected by a third ring, so it matches also some +# bridged systems, like morphine + +Annelated_rings: [R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])] +# two different rings sharing exactly two atoms + +Bridged_rings: [R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])] +# part of two or more rings, not spiro, not annelated -> finds bridgehead atoms, +# but only if they are not annelated at the same time - otherwise impossible (?) +# to distinguish from non-bridgehead annelated atoms + +# some basic ring-patterns (just size, no other information): + + + + + +# III.3 Sugars and Nucleosides/Nucleotides, Steroids +# -------------------------------------------------- + +# because of the large variety of sugar derivatives, different patterns can be applied. +# The choice of patterns and their combinations will depend on the contents of the database +# e.g. natural products, nucleoside analoges with modified sugars, ... as well as on the +# desired restriction + + +Sugar_pattern_1: [OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)] +# 5 or 6-membered ring containing one O and at least one (r5) or two (r6) oxygen-substituents. + +Sugar_pattern_2: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] +# 5 or 6-membered ring containing one O and an acetal-like bond at postion 2. + +Sugar_pattern_combi: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)] +# combination of the two above + +Sugar_pattern_2_reducing: [OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)] +# 5 or 6-membered cyclic hemi-acetal + +Sugar_pattern_2_alpha: [OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] +# 5 or 6-membered cyclic hemi-acetal + +Sugar_pattern_2_beta: [OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] +# 5 or 6-membered cyclic hemi-acetal + +##Poly_sugar_1: ([OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)].[OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)]) +# pattern1 occours more than once (in same molecule, but moieties don't have to be adjacent!) + +##Poly_sugar_2: ([OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)].[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]) +# pattern2 occours more than once (in same molecule, but moieties don't have to be adjacent!) + + +# III.4 Everything else... +# ------------------------ + +Conjugated_double_bond: *=*[*]=,#,:[*] + +Conjugated_tripple_bond: *#*[*]=,#,:[*] + +Cis_double_bond: */[D2]=[D2]\* +# only one single-bonded substituent on each DB-atom. no aromats. +# only found when character of DB is explicitely stated. + +Trans_double_bond: */[D2]=[D2]/* +# analog + +Mixed_anhydrides: [$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))] +# should hits all combinations of two acids + +Halogen_on_hetero: [FX1,ClX1,BrX1,IX1][!#6] + +Halogen_multi_subst: [F,Cl,Br,I;!$([X1]);!$([X0-])] +# Halogen which is not mono-substituted nor an anion, e.g. chlorate. +# Most of these cases should be also filtered by Halogen_on_hetero. + +Trifluoromethyl: [FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1]) +# C with three F attached, connected to anything which is not another halogen + +C_ONS_bond: [#6]~[#7,#8,#16] +# probably all drug-like molecules have at least one O, N, or S connected to a C -> nice filter + +## Mixture: (*).(*) +# two or more seperate parts, may also be salt +# component-level grouping is not yet supported in Open Babel Version 2.0 + + +Charged: [!+0] + +Anion: [-1,-2,-3,-4,-5,-6,-7] + +Kation: [+1,+2,+3,+4,+5,+6,+7] + +Salt: ([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7]) +# two or more seperate components with opposite charges + +##Zwitterion: ([-1,-2,-3,-4,-5,-6,-7].[+1,+2,+3,+4,+5,+6,+7]) +# both negative and positive charges somewhere within the same molecule. + +1,3-Tautomerizable: [$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)] +# 1,3 migration of H allowed. Includes keto/enol and amide/enamide. +# Aromatic rings must stay aromatic - no keto form of phenol + +1,5-Tautomerizable: [$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)] + +Rotatable_bond: [!$(*#*)&!D1]-!@[!$(*#*)&!D1] +# taken from http://www.daylight.com/support/contrib/smarts/content.html + +Michael_acceptor: [CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])] +# the classical case: C=C near carbonyl, nitrile, nitro, or similar +# Oxo-heteroaromats and similar are not included. + +Dicarbodiazene: [CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1]) +# Michael-like acceptor, see Mitsunobu reaction + +# H-Bond_donor: + +# H-Bond_acceptor: + +# Pos_ionizable: + +# Neg_ionizable: + +# Unlikely_ions: +# O+,N-,C+,C-, ... + +CH-acidic: [$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)] +# C-H alpha to carbony, nitro or similar, C is not double-bonded, only C, H, S,P=O and nitro substituents allowed. +# pentadiene is included. acids, their salts, prim./sec. amides, and imides are excluded. +# hits also CH-acidic_strong + +CH-acidic_strong: [CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])] +# same as above (without pentadiene), but carbonyl or similar on two or three sides + +Chiral_center_specified: [$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)] +# Hits atoms with tetrahedral chirality, if chiral center is specified in the SMILES string +# depictmach does not find oxonium, sulfonium, or sulfoxides! + +# Chiral_center_unspecified: [$([*@?](~*)(~*)(*)*),$([*@?H](*)(*)*),$([*@?](~*)(*)*),$([*@?H](~*)~*)] +# Hits atoms with tetrahedral chirality, if chiral center is not specified in the SMILES string +# "@?" (unspecified chirality) is not yet supported in Open Babel Version 2.0 + \ No newline at end of file diff --git a/data/combined-cv.csv b/data/combined-cv.csv new file mode 100644 index 0000000..2580c65 --- /dev/null +++ b/data/combined-cv.csv @@ -0,0 +1,611 @@ +SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0014217916687719956,0.625 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.0001587477178668401,1 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.04039140999987793,1 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.08977793614314428,1 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.04000084704078676,1 +CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.009910722310745159,1 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0005224234415371455,1 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.0005384644065654204,1 +CCSCCSP(=S)(OCC)OCC,0.00036443,0.006233858540698859,1 +CNC(=O)ON=CC(SC)(C)C,0.00052559,0.05805779146225434,1 +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.05832930214305769,1 +CCSCSP(=S)(OCC)OCC,0.00061449,0.007716928799813758,1 +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.3799815501764376,1 +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.00016700665525466173,1 +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.02752109983722906,1 +CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.00247290260720047,1 +CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0014369137370621636,0.29411764705882354 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0007733528564531065,1 +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.01619438260186883,1 +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.05426226245421785,1 +CNC(=O)CSP(=S)(OC)OC,0.0010905,0.004053552091012384,1 +COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.001410024949111601,1 +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546,3.1331064141875815e-07,1 +CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.0065856632954417816,1 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.05381719211850363,1 +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.08654260376109986,1 +CCSCCSP(=O)(OC)OC,0.0015199,0.00042053954639224394,1 +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.006213745906115917,1 +COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.039588418686221594,1 +COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.039588418686221594,1 +OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.001735715,0.006557666639506565,1 +C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.003633484528628705,1 +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00025303845144781573,1 +CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0007903705297926457,1 +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.00194425,0.010184505133162363,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.013914573195154706,1 +CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.004431831133245175,1 +COP(=O)(SC)N,0.0020549,0.09818424679489751,1 +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.03253132307990967,1 +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.008175538247350476,1 +CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,0.004055763827174695,1 +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.0601529476116163,1 +S=C1NCCN1,0.0024472,0.041755420052028765,1 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+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.014106,swiss +CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.01425,swiss +CON(C(=O)Nc1ccc(cc1)Br)C,0.014357,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.014373,swiss +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,mazzatorta +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.014483,mazzatorta +N#Cc1c(Cl)cccc1Cl,0.014534,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642,mazzatorta +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,swiss +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,mazzatorta +N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,swiss +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,mazzatorta +N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,mazzatorta +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,swiss +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015163,swiss 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+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,mazzatorta +FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,0.032911,swiss +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta +CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.033853,swiss +Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,swiss +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034082,mazzatorta +CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,swiss +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034283,swiss +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034378,mazzatorta +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764,mazzatorta +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,swiss +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034849,swiss +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,mazzatorta +CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,swiss +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.036345,swiss +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.036797,mazzatorta +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0368,swiss +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,swiss +CC(Cc1ccccc1)N,0.036981,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,swiss +CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,mazzatorta +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,mazzatorta +CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,mazzatorta +Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,swiss +CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,swiss +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,mazzatorta +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,swiss +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039948,swiss +CNC(=S)S,0.040113,swiss +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042,swiss +CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,swiss +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.040959,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041043,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269,swiss +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.041577,swiss +Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.042008,swiss +CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.04251,swiss +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042647,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04267,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.042799,swiss +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.042917,swiss +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.042972,mazzatorta +S=C1NCCCN1,0.043035,swiss +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.043148,swiss +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,swiss +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04421,swiss +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.044321,swiss +[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,swiss +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta +[O-][As](=O)([O-])[O-],0.04499,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407,swiss +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.045634,mazzatorta +ClCC=CCl,0.045958,mazzatorta +CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,mazzatorta +CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss +Nc1ccc(cc1)Cl,0.047032,mazzatorta +CCCN(C(=O)SCC)CCC,0.047539,mazzatorta +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta +C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.047623,swiss +[O-][Br](=O)=O,0.047693,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta +S=C1NCCCN1,0.048199,swiss +CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta +Cc1cccc(c1O)C,0.049114,mazzatorta +CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,swiss +O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.049825,swiss +CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta, swiss" +COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,mazzatorta +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta, swiss" +CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,mazzatorta +C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,swiss +CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC,0.051181,swiss +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta, swiss" +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss +CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,mazzatorta +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta, swiss" +CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,swiss +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss +O=N(=O)c1ccc(c(c1)N)C,0.052579,mazzatorta +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.052839,swiss +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,swiss +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,swiss +NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,mazzatorta +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.054928,swiss +CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,swiss +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta, swiss" +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta 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+CCOC(=O)c1ccccc1C(=O)OCC,19.956,mazzatorta +OC(=O)c1ccccc1N,20.06,mazzatorta +OCCO,32.223,mazzatorta +OCC(CO)O,74.739,mazzatorta diff --git a/data/combined.json b/data/combined.json new file mode 100644 index 0000000..10b52ac --- /dev/null +++ b/data/combined.json @@ -0,0 +1,5 @@ +{ + "species": "Rat", + "endpoint": "Lowest observed adverse effect level (LOAEL)", + "unit": "mmol/kg_bw/day" +} diff --git a/data/functional-groups-reduced.csv b/data/functional-groups-reduced.csv new file mode 100644 index 0000000..525acbf --- /dev/null +++ b/data/functional-groups-reduced.csv @@ -0,0 +1,34 @@ +Alkene,39,30 +Alkyne,5,8 +Alcohol,44,27 +Dialkylether,35,32 +Amine,66,41 +Aldehyde,3,1 +Ketone,21,25 +Enol,4,5 +Carboxylic_acid,33,38 +Lactone,11,10 +Carboxylic_acid_derivative,215,227 +Amide,38,60 +Lactam,12,18 +Amidine,3,4 +Nitrile,35,39 +Vinylogous_carbonyl_or_carboxyl_derivative,70,97 +Vinylogous_ester,113,120 +Carbonic_acid_derivatives,109,131 +Phenol,27,9 +Arylchloride,142,163 +Arylfluoride,22,41 +Heteroaromatic,147,205 +Nitro,42,31 +Sulfonic_derivative,24,29 +Sulfenic_derivative,48,34 +Phosphoric_acid_derivative,70,44 +Aromatic,402,396 +Heterocyclic,228,272 +Epoxide,11,2 +Annelated_rings,97,73 +Conjugated_double_bond,207,213 +Trifluoromethyl,44,63 +C_ONS_bond,520,484 +Salt,26,45 \ No newline at end of file diff --git a/data/functional-groups-reduced4R.csv b/data/functional-groups-reduced4R.csv new file mode 100644 index 0000000..e37c41d --- /dev/null +++ b/data/functional-groups-reduced4R.csv @@ -0,0 +1,68 @@ +Alkene, 39, Mazzatorta +Alkene, 30, Swiss Federal Office +Alkyne, 5, Mazzatorta +Alkyne, 8, Swiss Federal Office +Alcohol, 44, Mazzatorta +Alcohol, 27, Swiss Federal Office +Dialkylether, 35, Mazzatorta +Dialkylether, 32, Swiss Federal Office +Amine, 66, Mazzatorta +Amine, 41, Swiss Federal Office +Aldehyde, 3, Mazzatorta +Aldehyde, 1, Swiss Federal Office +Ketone, 21, Mazzatorta +Ketone, 25, Swiss Federal Office +Enol, 4, Mazzatorta +Enol, 5, Swiss Federal Office +Carboxylic_acid, 33, Mazzatorta +Carboxylic_acid, 38, Swiss Federal Office +Lactone, 11, Mazzatorta +Lactone, 10, Swiss Federal Office +Carboxylic_acid_derivative, 215, Mazzatorta +Carboxylic_acid_derivative, 227, Swiss Federal Office +Amide, 38, Mazzatorta +Amide, 60, Swiss Federal Office +Lactam, 12, Mazzatorta +Lactam, 18, Swiss Federal Office +Amidine, 3, Mazzatorta +Amidine, 4, Swiss Federal Office +Nitrile, 35, Mazzatorta +Nitrile, 39, Swiss Federal Office +Vinylogous_carbonyl_or_carboxyl_derivative, 70, Mazzatorta +Vinylogous_carbonyl_or_carboxyl_derivative, 97, Swiss Federal Office +Vinylogous_ester, 113, Mazzatorta +Vinylogous_ester, 120, Swiss Federal Office +Carbonic_acid_derivatives, 109, Mazzatorta +Carbonic_acid_derivatives, 131, Swiss Federal Office +Phenol, 27, Mazzatorta +Phenol, 9, Swiss Federal Office +Arylchloride, 142, Mazzatorta +Arylchloride, 163, Swiss Federal Office +Arylfluoride, 22, Mazzatorta +Arylfluoride, 41, Swiss Federal Office +Heteroaromatic, 147, Mazzatorta +Heteroaromatic, 205, Swiss Federal Office +Nitro, 42, Mazzatorta +Nitro, 31, Swiss Federal Office +Sulfonic_derivative, 24, Mazzatorta +Sulfonic_derivative, 29, Swiss Federal Office +Sulfenic_derivative, 48, Mazzatorta +Sulfenic_derivative, 34, Swiss Federal Office +Phosphoric_acid_derivative, 70, Mazzatorta +Phosphoric_acid_derivative, 44, Swiss Federal Office +Aromatic, 402, Mazzatorta +Aromatic, 396, Swiss Federal Office +Heterocyclic, 228, Mazzatorta +Heterocyclic, 272, Swiss Federal Office +Epoxide, 11, Mazzatorta +Epoxide, 2, Swiss Federal Office +Annelated_rings, 97, Mazzatorta +Annelated_rings, 73, Swiss Federal Office +Conjugated_double_bond, 207, Mazzatorta +Conjugated_double_bond, 213, Swiss Federal Office +Trifluoromethyl, 44, Mazzatorta +Trifluoromethyl, 63, Swiss Federal Office +C_ONS_bond, 520, Mazzatorta +C_ONS_bond, 484, Swiss Federal Office +Salt, 26, Mazzatorta +Salt, 45, Swiss Federal Office diff --git a/data/functional-groups.csv b/data/functional-groups.csv new file mode 100644 index 0000000..0e2b4ca --- /dev/null +++ b/data/functional-groups.csv @@ -0,0 +1,138 @@ +Primary_carbon, 303, 287 +Secondary_carbon, 147, 149 +Tertiary_carbon, 91, 73 +Quaternary_carbon, 58, 60 +Alkene, 39, 30 +Alkyne, 5, 8 +Alkylchloride, 71, 41 +Alkylfluoride, 52, 74 +Alkylbromide, 5, 3 +Alcohol, 44, 27 +Primary_alcohol, 12, 2 +Secondary_alcohol, 23, 10 +Tertiary_alcohol, 18, 21 +Dialkylether, 35, 32 +Dialkylthioether, 14, 6 +Alkylarylether, 62, 90 +Diarylether, 35, 47 +Alkylarylthioether, 11, 10 +Amine, 66, 41 +Primary_aliph_amine, 8, 3 +Secondary_aliph_amine, 2, 2 +Tertiary_aliph_amine, 16, 9 +Quaternary_aliph_ammonium, 1, 6 +Primary_arom_amine, 26, 15 +Secondary_arom_amine, 2, 1 +Secondary_mixed_amine, 8, 3 +Tertiary_mixed_amine, 14, 7 +Ammonium, 1, 6 +Dialkylthioether, 10, 4 +Alkylarylthioether, 10, 10 +Disulfide, 4, 2 +1,2-Diol, 12, 3 +Organometallic_compounds, 1, 5 +Aldehyde, 3, 1 +Ketone, 21, 25 +Oximether, 7, 15 +Acetal, 13, 13 +Halogen_acetal_like, 13, 14 +Acetal_like, 34, 30 +NOS_methylen_ester_and_similar, 18, 19 +Hetero_methylen_ester_and_similar, 19, 19 +Chloroalkene, 39, 21 +Bromoalkene, 1, 2 +Enol, 4, 5 +Enolether, 2, 4 +Thioenolether, 1, 1 +Carboxylic_acid, 33, 38 +Lactone, 11, 10 +Carboxylic_acid_derivative, 215, 227 +Carbothioic_S_ester, 1, 1 +Amide, 38, 60 +Primary_amide, 2, 1 +Secondary_amide, 22, 36 +Tertiary_amide, 15, 23 +Lactam, 12, 18 +Alkyl_imide, 5, 4 +N_hetero_imide, 6, 3 +Amidine, 3, 4 +Hydroxamic_acid_ester, 1, 1 +Imidolactone, 13, 32 +Imidothiolactone, 1, 1 +Amidine, 3, 5 +Imidolactam, 3, 2 +Imidoylhalide_cyclic, 10, 19 +Alpha_aminoacid, 1, 1 +Nitrile, 35, 39 +Vinylogous_carbonyl_or_carboxyl_derivative, 70, 97 +Vinylogous_acid, 9, 8 +Vinylogous_ester, 113, 120 +Vinylogous_amide, 19, 24 +Vinylogous_halide, 11, 27 +Carbonic_acid_derivatives, 109, 131 +Urea, 23, 21 +Thiourea, 4, 4 +Isothiourea, 1, 3 +Guanidine, 6, 7 +Urethan, 34, 35 +Biuret, 1, 4 +Semicarbazone, 1, 3 +Phenol, 27, 9 +Arylchloride, 142, 163 +Arylfluoride, 22, 41 +Arylbromide, 4, 8 +Aryliodide, 1, 4 +Oxoarene, 32, 29 +Thioarene, 1, 2 +Hetero_N_basic_H, 17, 11 +Hetero_N_basic_no_H, 59, 90 +Hetero_N_nonbasic, 127, 191 +Hetero_O, 10, 12 +Hetero_S, 17, 18 +Heteroaromatic, 147, 205 +Nitro, 42, 31 +Sulfon, 3, 14 +Sulfoxide, 2, 3 +Sulfuric_derivative, 5, 8 +Sulfonamide, 6, 9 +Sulfonic_derivative, 24, 29 +Sulfenic_derivative, 48, 34 +Phosphonic_acid, 5, 5 +Phosphonic_monoester, 1, 1 +Phosphonic_diester, 2, 1 +Phosphonic_acid_derivative, 10, 7 +Phosphoric_triester, 10, 3 +Phosphoric_diestermonoamide, 3, 2 +Phosphoric_acid_derivative, 70, 44 +Phosphinic_acid, 1, 1 +Phosphinic_acid_derivative, 1, 1 +Quart_silane, 1, 2 +Aromatic, 402, 396 +Heterocyclic, 228, 272 +Epoxide, 11, 2 +Spiro, 3, 10 +Annelated_rings, 97, 73 +Bridged_rings, 8, 4 +Sugar_pattern_1, 10, 9 +Sugar_pattern_2, 6, 7 +Sugar_pattern_combi, 4, 5 +Sugar_pattern_2_alpha, 1, 1 +Sugar_pattern_2_beta, 1, 1 +Conjugated_double_bond, 207, 213 +Conjugated_tripple_bond, 10, 19 +Cis_double_bond, 31, 19 +Trans_double_bond, 31, 19 +Halogen_multi_subst, 1, 6 +Trifluoromethyl, 44, 63 +C_ONS_bond, 520, 484 +Charged, 27, 51 +Anion, 26, 45 +Kation, 25, 51 +Salt, 26, 45 +1,3-Tautomerizable, 265, 296 +1,5-Tautomerizable, 124, 148 +Rotatable_bond, 488, 462 +Michael_acceptor, 33, 33 +CH-acidic, 60, 73 +CH-acidic_strong, 1, 4 +Chiral_center_specified, 1, 2 diff --git a/data/mazzatorta.csv b/data/mazzatorta.csv new file mode 100644 index 0000000..6c4908d --- /dev/null +++ b/data/mazzatorta.csv @@ -0,0 +1,568 @@ +SMILES,LOAEL,Dataset +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,mazzatorta +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.4215e-05,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00013126,mazzatorta +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00014577,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00026253,mazzatorta +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00032816,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00036443,mazzatorta +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00051372,mazzatorta +CNC(=O)ON=CC(SC)(C)C,0.00052559,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00061009,mazzatorta +CCSCSP(=S)(OCC)OCC,0.00061449,mazzatorta +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00065632,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00065889,mazzatorta +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00066967,mazzatorta +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.00070525,mazzatorta +COP(=O)(SC)N,0.00070857,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00080174,mazzatorta +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,mazzatorta +CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,mazzatorta +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,mazzatorta +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0010179,mazzatorta +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,mazzatorta +CNC(=O)CSP(=S)(OC)OC,0.0010905,mazzatorta +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.001111,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011345,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012202,mazzatorta +ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,mazzatorta +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442,mazzatorta +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,mazzatorta +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,mazzatorta +COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0016168,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,mazzatorta +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,mazzatorta +CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,mazzatorta +CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,mazzatorta +COP(=O)(SC)N,0.0020549,mazzatorta +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022053,mazzatorta +S=C1NCCN1,0.0022514,mazzatorta +CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,mazzatorta +S=C1NCCN1,0.0024472,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,mazzatorta +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027775,mazzatorta +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,mazzatorta +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,mazzatorta +c1ccn2c(c1)c1ccccn1CC2,0.0029334,mazzatorta +c1ccn2c(c1)c1ccccn1CC2,0.0029848,mazzatorta +CCCCSP(=O)(SCCCC)SCCCC,0.0039744,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0041345,mazzatorta +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,mazzatorta +CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,mazzatorta +Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,mazzatorta +Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,mazzatorta +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0046862,mazzatorta +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.0049286,mazzatorta +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,mazzatorta +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.0050052,mazzatorta +CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,mazzatorta +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta +COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.0052523,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,mazzatorta +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,mazzatorta +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta +COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,mazzatorta +ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,mazzatorta +COP(=O)(SC)N,0.0063771,mazzatorta +CCP(=S)(Sc1ccccc1)OCC,0.0064142,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0066153,mazzatorta +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,mazzatorta +CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,mazzatorta +O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.0067532,mazzatorta +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.0069341,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,mazzatorta +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,mazzatorta +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,mazzatorta +Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,mazzatorta +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta +Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,mazzatorta +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,mazzatorta +CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,mazzatorta +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta +COP(=O)(OC=C(Cl)Cl)OC,0.0097296,mazzatorta +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta +FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,mazzatorta 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b/data/mazzatorta.json @@ -0,0 +1,5 @@ +{ + "species": "Rat", + "endpoint": "Lowest observed adverse effect level (LOAEL)", + "unit": "mmol/kg_bw/day" +} diff --git a/data/median-correlation.csv b/data/median-correlation.csv new file mode 100644 index 0000000..59acfa5 --- /dev/null +++ b/data/median-correlation.csv @@ -0,0 +1,107 @@ +SMILES,mazzatorta,swiss +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,0.00013497 +CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,0.0003467 +CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,0.00082103 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,0.083323 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.00344575,0.0033631 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.0039030000000000002 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0015164 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,0.0046817 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,0.06362 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,0.02378 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,0.0092092 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0000000..10b52ac --- /dev/null +++ b/data/swiss.json @@ -0,0 +1,5 @@ +{ + "species": "Rat", + "endpoint": "Lowest observed adverse effect level (LOAEL)", + "unit": "mmol/kg_bw/day" +} diff --git a/data/swissRat_chron_LOAEL_mmol.csv b/data/swissRat_chron_LOAEL_mmol.csv new file mode 100644 index 0000000..997d8a4 --- /dev/null +++ b/data/swissRat_chron_LOAEL_mmol.csv @@ -0,0 +1,494 @@ +SMILES,LOAEL parental as dose (mmol/kg bw per day) +[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.00020190555530632425 +ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.00013496580117055152 +CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.0002764719511333511 +S=P(OCC)(OCC)SCSC(C)(C)C,0.00034670385697674235 +CCSCSP(OCC)(OCC)=S,0.0006144925475253195 +CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.0005861906011027885 +S=P(OC)(OC)SCC(NC)=O,0.000872381733741038 +S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.0007185764991867223 +O=P(OC)(OC)SCCS(CC)=O,0.0008932752807580748 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+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,"mazzatorta, swiss" +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02575,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.027032,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.027631,mazzatorta +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028228,swiss +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.028362,mazzatorta +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,"mazzatorta, swiss" +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028783,mazzatorta +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,"mazzatorta, swiss" +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.029462,swiss +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,"mazzatorta, swiss" +CN(C(=S)SSC(=S)N(C)C)C,0.030362,swiss 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+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042647,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04267,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.042799,swiss +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04421,swiss +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.044321,swiss +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta, swiss" +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta, swiss" +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.052839,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.054928,swiss +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta, swiss" +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,"mazzatorta, swiss" +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.055663,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.055901,swiss +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta, swiss" +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05708,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,"mazzatorta, swiss" +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,swiss +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060498,swiss +CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666,swiss +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106,swiss +CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.06362,swiss +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,"mazzatorta, swiss" +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424,swiss +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065073,swiss +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.065462,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065598,mazzatorta +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,"mazzatorta, swiss" +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta +CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,swiss +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.067731,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,swiss +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,mazzatorta +CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.071547,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.071903,swiss +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.073052,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,mazzatorta +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,swiss +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,"mazzatorta, swiss" +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.074659,swiss +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,mazzatorta +CNC(=O)Oc1cccc2c1cccc2,0.077527,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,mazzatorta +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.081968,swiss +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.082724,swiss +ClCCP(=O)(O)O,0.083048,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.083323,swiss +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.084301,swiss +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,mazzatorta +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.087784,swiss +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.089069,mazzatorta +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,mazzatorta +Nc1nc(NC2CC2)nc(n1)N,0.090262,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,mazzatorta +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,swiss +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1C)Cl,0.094707,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.10942,swiss +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,mazzatorta +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,"mazzatorta, swiss" +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,mazzatorta +CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11876,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,"mazzatorta, swiss" +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.12427,swiss +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545,swiss +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778,swiss +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.1292,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.13488,mazzatorta +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,mazzatorta +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13732,swiss +Cc1cccc2c1n1cnnc1s2,0.13739,swiss +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747,swiss +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801,swiss +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,mazzatorta +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta +CC(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss +c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta, swiss" +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,swiss +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15043,swiss +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.15135,mazzatorta +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,mazzatorta +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479,swiss +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15528,swiss +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,"mazzatorta, swiss" +Cc1cccc2c1n1cnnc1s2,0.16382,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,mazzatorta +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893,swiss +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,mazzatorta +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,"mazzatorta, swiss" +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17527,swiss +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17608,swiss +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17868,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,"mazzatorta, swiss" +c1ccc(cc1)Nc1ccccc1,0.18319,mazzatorta +CN1CN(C)CSC1=S,0.18487,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,mazzatorta +COP(=O)(NC(=O)C)SC,0.19108,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,"mazzatorta, swiss" +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20983,swiss +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22202,swiss +CNC(=O)Oc1ccccc1OC(C)C,0.2294,swiss +O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,"mazzatorta, swiss" +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23779,swiss +CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799,swiss +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,mazzatorta +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.25578,swiss +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,swiss +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1Cl)Cl,0.2805,swiss +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,"mazzatorta, swiss" +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.28797,swiss +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,"mazzatorta, swiss" +CNC(=O)Oc1cccc2c1cccc2,0.29818,mazzatorta +CNC(=O)Oc1cccc2c1cccc2,0.29917,swiss +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3035,swiss +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31204,swiss +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143,swiss +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32603,swiss +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3485,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.35501,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.36707,swiss +O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36785,swiss +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,"mazzatorta, swiss" +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,mazzatorta +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,"mazzatorta, swiss" +COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719,swiss +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.42325,mazzatorta +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,"mazzatorta, swiss" +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43159,swiss +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286,swiss +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,mazzatorta +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,mazzatorta +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,mazzatorta +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.45531,swiss +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.46707,swiss +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,"mazzatorta, swiss" +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.56518,swiss +O=Cc1ccco1,0.62445,"mazzatorta, swiss" +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,"mazzatorta, swiss" +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss +ClCCP(=O)(O)O,0.90661,swiss +Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta, swiss" +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss +ClCCP(=O)(O)O,1.0381,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,"mazzatorta, swiss" +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta +Oc1ccccc1c1ccccc1,1.175,swiss +OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss +COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta +OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta, swiss" +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta, swiss" +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta +ClCCP(=O)(O)O,3.0866,mazzatorta +Oc1ccccc1c1ccccc1,3.1197,swiss +OC(=O)CNCP(=O)(O)O,3.3122,swiss +CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta +OC(=O)CNCP(=O)(O)O,5.5597,swiss +Oc1ccccc1c1ccccc1,5.8752,"mazzatorta, swiss" +OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta +OC(=O)CNCP(=O)(O)O,7.1803,swiss diff --git a/data/test.json b/data/test.json new file mode 100644 index 0000000..10b52ac --- /dev/null +++ b/data/test.json @@ -0,0 +1,5 @@ +{ + "species": "Rat", + "endpoint": "Lowest observed adverse effect level (LOAEL)", + "unit": "mmol/kg_bw/day" +} diff --git a/dataset-variability.R b/dataset-variability.R new file mode 100644 index 0000000..b0e3c76 --- /dev/null +++ b/dataset-variability.R @@ -0,0 +1,24 @@ +library(ggplot2) +library(grid) +library(gridExtra) + +m = read.csv("data/mazzatorta.csv",header=T) +s = read.csv("data/swiss.csv",header=T) + +m.dupsmi = unique(m$SMILES[duplicated(m$SMILES)]) +s.dupsmi = unique(s$SMILES[duplicated(s$SMILES)]) +m.dup = m[m$SMILES %in% m.dupsmi,] +s.dup = s[s$SMILES %in% s.dupsmi,] + +m.dup$LOAEL= -log10(m.dup$LOAEL) +s.dup$LOAEL= -log10(s.dup$LOAEL) +m.dup$SMILES <- reorder(m.dup$SMILES,m.dup$LOAEL) +s.dup$SMILES <- reorder(s.dup$SMILES,s.dup$LOAEL) + +p1 <- ggplot(m.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + geom_point() + ggtitle("Mazzatorta") + ylim(-1,4) +p2 <- ggplot(s.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + geom_point() + ggtitle("Swiss Federal Office") + ylim(-1,4) + +pdf('figure/dataset-variability.pdf') +grid.arrange(p1,p2,ncol=1) +dev.off() + diff --git a/dump/production/compounds.bson b/dump/production/compounds.bson deleted file mode 100644 index 56a53d5..0000000 Binary files a/dump/production/compounds.bson and /dev/null differ diff --git a/dump/production/compounds.metadata.json b/dump/production/compounds.metadata.json deleted file mode 100644 index a406c1b..0000000 --- a/dump/production/compounds.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.compounds"}]} \ No newline at end of file diff --git a/dump/production/crossvalidations.bson b/dump/production/crossvalidations.bson deleted file mode 100644 index 259d194..0000000 Binary files a/dump/production/crossvalidations.bson and /dev/null differ diff --git a/dump/production/crossvalidations.metadata.json b/dump/production/crossvalidations.metadata.json deleted file mode 100644 index de919d6..0000000 --- a/dump/production/crossvalidations.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.crossvalidations"}]} \ No newline at end of file diff --git a/dump/production/datasets.bson b/dump/production/datasets.bson deleted file mode 100644 index 7ffebd2..0000000 Binary files a/dump/production/datasets.bson and /dev/null differ diff --git a/dump/production/datasets.metadata.json b/dump/production/datasets.metadata.json deleted file mode 100644 index 062383b..0000000 --- a/dump/production/datasets.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.datasets"}]} \ No newline at end of file diff --git a/dump/production/features.bson b/dump/production/features.bson deleted file mode 100644 index 5315f87..0000000 Binary files a/dump/production/features.bson and /dev/null differ diff --git a/dump/production/features.metadata.json b/dump/production/features.metadata.json deleted file mode 100644 index f5d5b03..0000000 --- a/dump/production/features.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.features"}]} \ No newline at end of file diff --git a/dump/production/fs.chunks.bson b/dump/production/fs.chunks.bson deleted file mode 100644 index 3269412..0000000 Binary files a/dump/production/fs.chunks.bson and /dev/null differ diff --git a/dump/production/fs.chunks.metadata.json b/dump/production/fs.chunks.metadata.json deleted file mode 100644 index 2f00ddf..0000000 --- a/dump/production/fs.chunks.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.fs.chunks"},{"v":1,"unique":true,"key":{"files_id":1,"n":1},"name":"files_id_1_n_1","ns":"production.fs.chunks"}]} \ No newline at end of file diff --git a/dump/production/fs.files.bson b/dump/production/fs.files.bson deleted file mode 100644 index 6cebcb1..0000000 Binary files a/dump/production/fs.files.bson and /dev/null differ diff --git a/dump/production/fs.files.metadata.json b/dump/production/fs.files.metadata.json deleted file mode 100644 index 742991e..0000000 --- a/dump/production/fs.files.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.fs.files"},{"v":1,"key":{"filename":1,"uploadDate":1},"name":"filename_1_uploadDate_1","ns":"production.fs.files"}]} \ No newline at end of file diff --git a/dump/production/models.bson b/dump/production/models.bson deleted file mode 100644 index 072bff5..0000000 Binary files a/dump/production/models.bson and /dev/null differ diff --git a/dump/production/models.metadata.json b/dump/production/models.metadata.json deleted file mode 100644 index fa36e50..0000000 --- a/dump/production/models.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.models"}]} \ No newline at end of file diff --git a/dump/production/open_tox_model_predictions.bson b/dump/production/open_tox_model_predictions.bson deleted file mode 100644 index 44b47ce..0000000 Binary files a/dump/production/open_tox_model_predictions.bson and /dev/null differ diff --git a/dump/production/open_tox_model_predictions.metadata.json b/dump/production/open_tox_model_predictions.metadata.json deleted file mode 100644 index b256c8d..0000000 --- a/dump/production/open_tox_model_predictions.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.open_tox_model_predictions"}]} \ No newline at end of file diff --git a/dump/production/repeatedcrossvalidations.bson b/dump/production/repeatedcrossvalidations.bson deleted file mode 100644 index 0d1478f..0000000 Binary files a/dump/production/repeatedcrossvalidations.bson and /dev/null differ diff --git a/dump/production/repeatedcrossvalidations.metadata.json b/dump/production/repeatedcrossvalidations.metadata.json deleted file mode 100644 index cfddfc5..0000000 --- a/dump/production/repeatedcrossvalidations.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.repeatedcrossvalidations"}]} \ No newline at end of file diff --git a/dump/production/system.indexes.bson b/dump/production/system.indexes.bson deleted file mode 100644 index 2146ef8..0000000 Binary files a/dump/production/system.indexes.bson and /dev/null differ diff --git a/dump/production/validations.bson b/dump/production/validations.bson deleted file mode 100644 index 13e5fc3..0000000 Binary files a/dump/production/validations.bson and /dev/null differ diff --git a/dump/production/validations.metadata.json b/dump/production/validations.metadata.json deleted file mode 100644 index cce647f..0000000 --- a/dump/production/validations.metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"options":{},"indexes":[{"v":1,"key":{"_id":1},"name":"_id_","ns":"production.validations"}]} \ No newline at end of file diff --git a/figure/crossvalidation.pdf b/figure/crossvalidation.pdf new file mode 100644 index 0000000..92ef43d Binary files /dev/null and b/figure/crossvalidation.pdf differ diff --git a/figure/dataset-variability.pdf b/figure/dataset-variability.pdf new file mode 100644 index 0000000..3fca96d Binary files /dev/null and b/figure/dataset-variability.pdf differ diff --git a/figure/functional-groups.pdf b/figure/functional-groups.pdf new file mode 100644 index 0000000..5fb3cba Binary files /dev/null and b/figure/functional-groups.pdf differ diff --git a/figure/matching-ClC(C)Cl.png b/figure/matching-ClC(C)Cl.png new file mode 100644 index 0000000..8641b24 Binary files /dev/null and b/figure/matching-ClC(C)Cl.png differ diff --git a/figure/pc-small-compounds-highlighted.png b/figure/pc-small-compounds-highlighted.png new file mode 100644 index 0000000..a893a65 Binary files /dev/null and b/figure/pc-small-compounds-highlighted.png differ diff --git a/figure/test-correlation.pdf b/figure/test-correlation.pdf new file mode 100644 index 0000000..8363a8b Binary files /dev/null and b/figure/test-correlation.pdf differ diff --git a/figure/test-prediction.pdf b/figure/test-prediction.pdf new file mode 100644 index 0000000..77200bc Binary files /dev/null and b/figure/test-prediction.pdf differ diff --git a/figure/unnamed-chunk-4-1.png b/figure/unnamed-chunk-4-1.png new file mode 100644 index 0000000..27b9a79 Binary files /dev/null and b/figure/unnamed-chunk-4-1.png differ diff --git a/functional-groups.R b/functional-groups.R new file mode 100644 index 0000000..47cec0b --- /dev/null +++ b/functional-groups.R @@ -0,0 +1,8 @@ +library("ggplot2") + +functional_groups <- read.csv("data/functional-groups-reduced4R.csv",header=F) + +names(functional_groups) = c("V1","V2","Dataset") + +ggplot(functional_groups,aes(x=V1,y=V2,fill=Dataset)) + geom_bar(stat="identity", position=position_dodge()) + xlab("") + ylab("") + coord_flip() +ggsave("figure/functional-groups.pdf") diff --git a/functional-groups.rb b/functional-groups.rb new file mode 100644 index 0000000..9da2a18 --- /dev/null +++ b/functional-groups.rb @@ -0,0 +1,31 @@ +require_relative '../../lazar/lib/lazar' +include OpenTox +old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","LOAEL_mg_corrected_smiles_mmol.csv") +new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","swissRat_chron_LOAEL_mmol.csv") + +functional_groups = {} +#functional_groups[:old] = {} +#functional_groups[:new] = {} +table = [] +#File.open("functional-groups.csv","w+") do |file| + File.open("functional-groups.txt").each_line do |line| + name, smarts = line.chomp.split ": " + if smarts + smarts_feature = Smarts.from_smarts smarts + oldcount = 0 + old.compounds.each do |c| + oldcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i + end + newcount = 0 + new.compounds.each do |c| + newcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i + end + puts "#{name}, #{oldcount}, #{newcount}" if oldcount > 0 and newcount > 0 + else + p name, smarts + end + #table << [name, oldcount, newcount] + end +#end +#print table.to_csv +#old_fp = old.compounds.collect{|c| c.fingerprint("FP4")} diff --git a/functional-groups.txt b/functional-groups.txt new file mode 100644 index 0000000..e14fd6c --- /dev/null +++ b/functional-groups.txt @@ -0,0 +1,307 @@ +Primary_carbon: [CX4H3][#6] +Secondary_carbon: [CX4H2]([#6])[#6] +Tertiary_carbon: [CX4H1]([#6])([#6])[#6] +Quaternary_carbon: [CX4]([#6])([#6])([#6])[#6] +Alkene: [CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] +Alkyne: [CX2]#[CX2] +Allene: [CX3]=[CX2]=[CX3] +Alkylchloride: [ClX1][CX4] +Alkylfluoride: [FX1][CX4] +Alkylbromide: [BrX1][CX4] +Alkyliodide: [IX1][CX4] +Alcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])] +Primary_alcohol: [OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])] +Secondary_alcohol: [OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])] +Tertiary_alcohol: [OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])] +Dialkylether: [OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] +Dialkylthioether: [SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] +Alkylarylether: [OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] +Diarylether: [c][OX2][c] +Alkylarylthioether: [SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] +Diarylthioether: [c][SX2][c] +Oxonium: [O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])] +Amine: [NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])] +Primary_aliph_amine: [NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] +Secondary_aliph_amine: [NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] +Tertiary_aliph_amine: [NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] +Quaternary_aliph_ammonium: [NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] +Primary_arom_amine: [NX3H2+0,NX4H3+]c +Secondary_arom_amine: [NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] +Tertiary_arom_amine: [NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] +Quaternary_arom_ammonium: [NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] +Secondary_mixed_amine: [NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])] +Tertiary_mixed_amine: [NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])] +Quaternary_mixed_ammonium: [NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])] +Ammonium: [N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])] +Alkylthiol: [SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])] +Dialkylthioether: [SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])] +Alkylarylthioether: [SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])] +Disulfide: [SX2D2][SX2D2] +1,2-Aminoalcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])] +1,2-Diol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H] +1,1-Diol: [OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H] +Hydroperoxide: [OX2H][OX2] +Peroxo: [OX2D2][OX2D2] +Organolithium_compounds: [LiX1][#6,#14] +Organomagnesium_compounds: [MgX2][#6,#14] +Organometallic_compounds: [!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-] +Aldehyde: [$([CX3H][#6]),$([CX3H2])]=[OX1] +Ketone: [#6][CX3](=[OX1])[#6] +Thioaldehyde: [$([CX3H][#6]),$([CX3H2])]=[SX1] +Thioketone: [#6][CX3](=[SX1])[#6] +Imine: [NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])] +Immonium: [NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])] +Oxime: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H] +Oximether: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])] +Acetal: [OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] +Hemiacetal: [OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] +Aminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] +Hemiaminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H] +Thioacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])] +Thiohemiacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H] +Halogen_acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] +Acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] +Halogenmethylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] +NOS_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] +Hetero_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] +Cyanhydrine: [NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H] +Chloroalkene: [ClX1][CX3]=[CX3] +Fluoroalkene: [FX1][CX3]=[CX3] +Bromoalkene: [BrX1][CX3]=[CX3] +Iodoalkene: [IX1][CX3]=[CX3] +Enol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3] +Endiol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H] +Enolether: [OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3] +Enolester: [OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])] +Enamine: [NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3] +Thioenol: [SX2H][CX3;$([H1]),$(C[#6])]=[CX3] +Thioenolether: [SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3] +Acylchloride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1] +Acylfluoride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1] +Acylbromide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1] +Acyliodide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1] +Acylhalide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1] +Carboxylic_acid: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])] +Carboxylic_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])] +Lactone: [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])] +Carboxylic_anhydride: [CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1]) +Carboxylic_acid_derivative: [$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6] +Carbothioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])] +Carbothioic_S_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])] +Carbothioic_S_lactone: [#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])] +Carbothioic_O_ester: [CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])] +Carbothioic_O_lactone: [#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])] +Carbothioic_halide: [CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1] +Carbodithioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])] +Carbodithioic_ester: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])] +Carbodithiolactone: [#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])] +Amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Primary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2] +Secondary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])] +Tertiary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])] +Lactam: [#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Alkyl_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) +N_hetero_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) +Imide_acidic: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1]) +Thioamide: [$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Thiolactam: [#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Oximester: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])] +Amidine: [NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])] +Hydroxamic_acid: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])] +Hydroxamic_acid_ester: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])] +Imidoacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] +Imidoacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] +Imidoester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] +Imidolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] +Imidothioacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] +Imidothioacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] +Imidothioester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] +Imidothiolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] +Amidine: [#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])] +Imidolactam: [#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])] +Imidoylhalide: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] +Imidoylhalide_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] +Amidrazone: [$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])] +Alpha_aminoacid: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-] +Alpha_hydroxyacid: [OX2H][C][CX3](=[OX1])[OX2H,OX1-] +Peptide_middle: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] +Peptide_C_term: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-] +Peptide_N_term: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] +Carboxylic_orthoester: [#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6] +Ketene: [CX3]=[CX2]=[OX1] +Ketenacetal: [#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3] +Nitrile: [NX1]#[CX2] +Isonitrile: [CX1-]#[NX2+] +Vinylogous_carbonyl_or_carboxyl_derivative: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I] +Vinylogous_acid: [#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])] +Vinylogous_ester: [#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])] +Vinylogous_amide: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Vinylogous_halide: [#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1] +Carbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])] +Carbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1] +Carbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])] +Carbonic_acid_derivatives: [!#6][#6X3](=[!#6])[!#6] +Thiocarbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])] +Thiocarbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1] +Thiocarbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])] +Urea: [#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])] +Thiourea: [#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])] +Isourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])] +Isothiourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])] +Guanidine: [N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+] +Carbaminic_acid: [NX3]C(=[OX1])[O;X2H,X1-] +Urethan: [#7X3][#6](=[OX1])[#8X2][#6] +Biuret: [#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3] +Semicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] +Carbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1] +Semicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] +Carbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1] +Thiosemicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] +Thiocarbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1] +Thiosemicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] +Thiocarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1] +Isocyanate: [NX2]=[CX2]=[OX1] +Cyanate: [OX2][CX2]#[NX1] +Isothiocyanate: [NX2]=[CX2]=[SX1] +Thiocyanate: [SX2][CX2]#[NX1] +Carbodiimide: [NX2]=[CX2]=[NX2] +Orthocarbonic_derivatives: [CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I] +Phenol: [OX2H][c] +1,2-Diphenol: [OX2H][c][c][OX2H] +Arylchloride: [Cl][c] +Arylfluoride: [F][c] +Arylbromide: [Br][c] +Aryliodide: [I][c] +Arylthiol: [SX2H][c] +Iminoarene: [c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])] +Oxoarene: [c]=[OX1] +Thioarene: [c]=[SX1] +Hetero_N_basic_H: [nX3H1+0] +Hetero_N_basic_no_H: [nX3H0+0] +Hetero_N_nonbasic: [nX2,nX3+] +Hetero_O: [o] +Hetero_S: [sX2] +Heteroaromatic: [a;!c] +Nitrite: [NX2](=[OX1])[O;$([X2]),$([X1-])] +Thionitrite: [SX2][NX2]=[OX1] +Nitrate: [$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] +Nitro: [$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8] +Nitroso: [NX2](=[OX1])[!#7;!#8] +Azide: [NX1]~[NX2]~[NX2,NX1] +Acylazide: [CX3](=[OX1])[NX2]~[NX2]~[NX1] +Diazo: [$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] +Diazonium: [#6][NX2+]#[NX1] +Nitrosamine: [#7;!$(N*=O)][NX2]=[OX1] +Nitrosamide: [NX2](=[OX1])N-*=O +N-Oxide: [$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] +Hydrazine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])] +Hydrazone: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6] +Hydroxylamine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])] +Sulfon: [$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])] +Sulfoxide: [$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])] +Sulfonium: [S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])] +Sulfuric_acid: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] +Sulfuric_monoester: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] +Sulfuric_diester: [SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] +Sulfuric_monoamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] +Sulfuric_diamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Sulfuric_esteramide: [SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] +Sulfuric_derivative: [SX4D4](=[!#6])(=[!#6])([!#6])[!#6] +Sulfonic_acid: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])] +Sulfonamide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Sulfonic_ester: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])] +Sulfonic_halide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1] +Sulfonic_derivative: [SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6] +Sulfinic_acid: [SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])] +Sulfinic_amide: [SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Sulfinic_ester: [SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] +Sulfinic_halide: [SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1] +Sulfinic_derivative: [SX3;$([H1]),$([H0][#6])](=[!#6])[!#6] +Sulfenic_acid: [SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])] +Sulfenic_amide: [SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Sulfenic_ester: [SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])] +Sulfenic_halide: [SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1] +Sulfenic_derivative: [SX2;$([H1]),$([H0][#6])][!#6] +Phosphine: [PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])] +Phosphine_oxide: [PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])] +Phosphonium: [P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])] +Phosphorylen: [PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])] +Phosphonic_acid: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] +Phosphonic_monoester: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] +Phosphonic_diester: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] +Phosphonic_monoamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphonic_diamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphonic_esteramide: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphonic_acid_derivative: [PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6] +Phosphoric_acid: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] +Phosphoric_monoester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] +Phosphoric_diester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] +Phosphoric_triester: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] +Phosphoric_monoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphoric_diamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphoric_triamide: [PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphoric_monoestermonoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphoric_diestermonoamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphoric_monoesterdiamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphoric_acid_derivative: [PX4D4](=[!#6])([!#6])([!#6])[!#6] +Phosphinic_acid: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])] +Phosphinic_ester: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] +Phosphinic_amide: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphinic_acid_derivative: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6] +Phosphonous_acid: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] +Phosphonous_monoester: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] +Phosphonous_diester: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] +Phosphonous_monoamide: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphonous_diamide: [PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphonous_esteramide: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphonous_derivatives: [PX3;$([D2]),$([D3][#6])]([!#6])[!#6] +Phosphinous_acid: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])] +Phosphinous_ester: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])] +Phosphinous_amide: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] +Phosphinous_derivatives: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6] +Quart_silane: [SiX4]([#6])([#6])([#6])[#6] +Non-quart_silane: [SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])] +Silylmonohalide: [SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6] +Het_trialkylsilane: [SiX4]([!#6])([#6])([#6])[#6] +Dihet_dialkylsilane: [SiX4]([!#6])([!#6])([#6])[#6] +Trihet_alkylsilane: [SiX4]([!#6])([!#6])([!#6])[#6] +Silicic_acid_derivative: [SiX4]([!#6])([!#6])([!#6])[!#6] +Trialkylborane: [BX3]([#6])([#6])[#6] +Boric_acid_derivatives: [BX3]([!#6])([!#6])[!#6] +Boronic_acid_derivative: [BX3]([!#6])([!#6])[!#6] +Borohydride: [BH1,BH2,BH3,BH4] +Quaternary_boron: [BX4] +Aromatic: a +Heterocyclic: [!#6;!R0] +Epoxide: [OX2r3]1[#6r3][#6r3]1 +NH_aziridine: [NX3H1r3]1[#6r3][#6r3]1 +Spiro: [D4R;$(*(@*)(@*)(@*)@*)] +Annelated_rings: [R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])] +Bridged_rings: [R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])] +Sugar_pattern_1: [OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)] +Sugar_pattern_2: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] +Sugar_pattern_combi: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)] +Sugar_pattern_2_reducing: [OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)] +Sugar_pattern_2_alpha: [OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] +Sugar_pattern_2_beta: [OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] +Conjugated_double_bond: *=*[*]=,#,:[*] +Conjugated_tripple_bond: *#*[*]=,#,:[*] +Cis_double_bond: */[D2]=[D2]\* +Trans_double_bond: */[D2]=[D2]/* +Mixed_anhydrides: [$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))] +Halogen_on_hetero: [FX1,ClX1,BrX1,IX1][!#6] +Halogen_multi_subst: [F,Cl,Br,I;!$([X1]);!$([X0-])] +Trifluoromethyl: [FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1]) +C_ONS_bond: [#6]~[#7,#8,#16] +Charged: [!+0] +Anion: [-1,-2,-3,-4,-5,-6,-7] +Kation: [+1,+2,+3,+4,+5,+6,+7] +Salt: ([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7]) +1,3-Tautomerizable: [$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)] +1,5-Tautomerizable: [$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)] +Rotatable_bond: [!$(*#*)&!D1]-!@[!$(*#*)&!D1] +Michael_acceptor: [CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])] +Dicarbodiazene: [CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1]) +CH-acidic: [$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)] +CH-acidic_strong: [CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])] +Chiral_center_specified: [$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)] diff --git a/functional-groups.yaml b/functional-groups.yaml new file mode 100644 index 0000000..eb6e5f4 --- /dev/null +++ b/functional-groups.yaml @@ -0,0 +1,309 @@ +Primary_carbon': '[CX4H3][#6]' +Secondary_carbon': '[CX4H2]([#6])[#6]' +Tertiary_carbon': '[CX4H1]([#6])([#6])[#6]' +Quaternary_carbon': '[CX4]([#6])([#6])([#6])[#6]' +Alkene': '[CX3;'([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]' +Alkyne': '[CX2]#[CX2]' +Allene': '[CX3]=[CX2]=[CX3]' +Alkylchloride': '[ClX1][CX4]' +Alkylfluoride': '[FX1][CX4]' +Alkylbromide': '[BrX1][CX4]' +Alkyliodide': '[IX1][CX4]' +Alcohol': '[OX2H][CX4;!'(C([OX2H])[O,S,#7,#15])]' +Primary_alcohol': '[OX2H][CX4H2;!'(C([OX2H])[O,S,#7,#15])]' +Secondary_alcohol': '[OX2H][CX4H;!'(C([OX2H])[O,S,#7,#15])]' +Tertiary_alcohol': '[OX2H][CX4D4;!'(C([OX2H])[O,S,#7,#15])]' +Dialkylether': '[OX2]([CX4;!'(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]' +Dialkylthioether': '[SX2]([CX4;!'(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]' +Alkylarylether': '[OX2](c)[CX4;!'(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]' +Diarylether': '[c][OX2][c]' +Alkylarylthioether': '[SX2](c)[CX4;!'(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]' +Diarylthioether': '[c][SX2][c]' +Oxonium': '[O+;!'([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])]' +Amine': '[NX3+0,NX4+;!'([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])]' +Primary_aliph_amine': '[NX3H2+0,NX4H3+;!'([N][!C]);!$([N]*~[#7,#8,#15,#16])]' +Secondary_aliph_amine': '[NX3H1+0,NX4H2+;!'([N][!C]);!$([N]*~[#7,#8,#15,#16])]' +Tertiary_aliph_amine': '[NX3H0+0,NX4H1+;!'([N][!C]);!$([N]*~[#7,#8,#15,#16])]' +Quaternary_aliph_ammonium': '[NX4H0+;!'([N][!C]);!$([N]*~[#7,#8,#15,#16])]' +Primary_arom_amine': '[NX3H2+0,NX4H3+]c' +Secondary_arom_amine': '[NX3H1+0,NX4H2+;!'([N][!c]);!$([N]*~[#7,#8,#15,#16])]' +Tertiary_arom_amine': '[NX3H0+0,NX4H1+;!'([N][!c]);!$([N]*~[#7,#8,#15,#16])]' +Quaternary_arom_ammonium': '[NX4H0+;!'([N][!c]);!$([N]*~[#7,#8,#15,#16])]' +Secondary_mixed_amine': '[NX3H1+0,NX4H2+;'([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])]' +Tertiary_mixed_amine': '[NX3H0+0,NX4H1+;'([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])]' +Quaternary_mixed_ammonium': '[NX4H0+;'([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])]' +Ammonium': '[N+;!'([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])]' +Alkylthiol': '[SX2H][CX4;!'(C([SX2H])~[O,S,#7,#15])]' +Dialkylthioether': '[SX2]([CX4;!'(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])]' +Alkylarylthioether': '[SX2](c)[CX4;!'(C([SX2])[O,S,#7,#15])]' +Disulfide': '[SX2D2][SX2D2]' +1,2-Aminoalcohol': '[OX2H][CX4;!'(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])]' +1,2-Diol': '[OX2H][CX4;!'(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H]' +1,1-Diol': '[OX2H][CX4;!'(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H]' +Hydroperoxide': '[OX2H][OX2]' +Peroxo': '[OX2D2][OX2D2]' +Organolithium_compounds': '[LiX1][#6,#14]' +Organomagnesium_compounds': '[MgX2][#6,#14]' +Organometallic_compounds': '[!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-]' +Aldehyde': '['([CX3H][#6]),$([CX3H2])]=[OX1]' +Ketone': '[#6][CX3](=[OX1])[#6]' +Thioaldehyde': '['([CX3H][#6]),$([CX3H2])]=[SX1]' +Thioketone': '[#6][CX3](=[SX1])[#6]' +Imine': '[NX2;'([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])]' +Immonium': '[NX3+;!'([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])]' +Oxime': '[NX2](=[CX3;'([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H]' +Oximether': '[NX2](=[CX3;'([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])]' +Acetal': '[OX2]([#6;!'(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]' +Hemiacetal': '[OX2H][CX4;!'(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]' +Aminal': '[NX3v3;!'(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] ' +Hemiaminal': '[NX3v3;!'(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H]' +Thioacetal': '[SX2]([#6;!'(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])]' +Thiohemiacetal': '[SX2]([#6;!'(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H]' +Halogen_acetal_like': '[NX3v3,SX2,OX2;!'(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]' +Acetal_like': '[NX3v3,SX2,OX2;!'(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]' +Halogenmethylen_ester_and_similar': '[NX3v3,SX2,OX2;'(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]' +NOS_methylen_ester_and_similar': '[NX3v3,SX2,OX2;'(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]' +Hetero_methylen_ester_and_similar': '[NX3v3,SX2,OX2;'(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]' +Cyanhydrine': '[NX1]#[CX2][CX4;'([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H]' +Chloroalkene': '[ClX1][CX3]=[CX3]' +Fluoroalkene': '[FX1][CX3]=[CX3]' +Bromoalkene': '[BrX1][CX3]=[CX3]' +Iodoalkene': '[IX1][CX3]=[CX3]' +Enol': '[OX2H][CX3;'([H1]),$(C[#6])]=[CX3]' +Endiol': '[OX2H][CX3;'([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H]' +Enolether': '[OX2]([#6;!'(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3]' +Enolester': '[OX2]([CX3]=[OX1])[#6X3;'([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])]' +Enamine': '[NX3;'([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3]' +Thioenol': '[SX2H][CX3;'([H1]),$(C[#6])]=[CX3]' +Thioenolether': '[SX2]([#6;!'(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3]' +Acylchloride': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[ClX1] ' +Acylfluoride': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[FX1] ' +Acylbromide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[BrX1] ' +Acyliodide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[IX1]' +Acylhalide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1]' +Carboxylic_acid': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])]' +Carboxylic_ester': ' [CX3;'([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])]' +Lactone': '[#6][#6X3R](=[OX1])[#8X2][#6;!'(C=[O,N,S])]' +Carboxylic_anhydride': '[CX3;'([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1])' +Carboxylic_acid_derivative': '['([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6]' +Carbothioic_acid': '[CX3;!R;'([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])]' +Carbothioic_S_ester': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])]' +Carbothioic_S_lactone': '[#6][#6X3R](=[OX1])[#16X2][#6;!'(C=[O,N,S])]' +Carbothioic_O_ester': '[CX3;'([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])]' +Carbothioic_O_lactone': '[#6][#6X3R](=[SX1])[#8X2][#6;!'(C=[O,N,S])]' +Carbothioic_halide': '[CX3;'([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1]' +Carbodithioic_acid': '[CX3;!R;'([C][#6]),$([CH]);$([C](=[SX1])[SX2H])]' +Carbodithioic_ester': '[CX3;!R;'([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])]' +Carbodithiolactone': '[#6][#6X3R](=[SX1])[#16X2][#6;!'(C=[O,N,S])]' +Amide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Primary_amide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[NX3H2]' +Secondary_amide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])]' +Tertiary_amide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])]' +Lactam': '[#6R][#6X3R](=[OX1])[#7X3;'([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Alkyl_imide': '[#6X3;'([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])' +N_hetero_imide': '[#6X3;'([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])' +Imide_acidic': '[#6X3;'([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1])' +Thioamide': '['([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Thiolactam': '[#6R][#6X3R](=[SX1])[#7X3;'([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Oximester': '[#6X3;'([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])]' +Amidine': '[NX3;!'(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])]' +Hydroxamic_acid': '[CX3;'([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])]' +Hydroxamic_acid_ester': '[CX3;'([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])]' +Imidoacid': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]' +Imidoacid_cyclic': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] ' +Imidoester': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]' +Imidolactone': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]' +Imidothioacid': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])]' +Imidothioacid_cyclic': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] ' +Imidothioester': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]' +Imidothiolactone': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]' +Amidine': '[#7X3v3;!'(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])]' +Imidolactam': '[#6][#6X3R;'([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])] ' +Imidoylhalide': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]' +Imidoylhalide_cyclic': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]' + ' +Amidrazone': '['([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])]' +Alpha_aminoacid': '[NX3,NX4+;!'([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-]' +Alpha_hydroxyacid': '[OX2H][C][CX3](=[OX1])[OX2H,OX1-]' +Peptide_middle': '[NX3;'([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]' +Peptide_C_term': '[NX3;'([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-]' +Peptide_N_term': '[NX3,NX4+;!'([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]' +Carboxylic_orthoester': '[#6][OX2][CX4;'(C[#6]),$([CH])]([OX2][#6])[OX2][#6] ' +Ketene': '[CX3]=[CX2]=[OX1]' +Ketenacetal': '[#7X2,#8X3,#16X2;'(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3]' +Nitrile': '[NX1]#[CX2]' +Isonitrile': '[CX1-]#[NX2+]' +Vinylogous_carbonyl_or_carboxyl_derivative': '[#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I]' +Vinylogous_acid': '[#6X3](=[OX1])[#6X3]=,:[#6X3]['([OX2H]),$([OX1-])]' +Vinylogous_ester': '[#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!'(C=[O,N,S])]' +Vinylogous_amide': '[#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;'([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Vinylogous_halide': '[#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1]' +Carbonic_acid_dieester': '[#6;!'(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])]' +Carbonic_acid_esterhalide': '[#6;!'(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1]' +Carbonic_acid_monoester': '[#6;!'(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])]' +Carbonic_acid_derivatives': '[!#6][#6X3](=[!#6])[!#6]' +Thiocarbonic_acid_dieester': '[#6;!'(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])]' +Thiocarbonic_acid_esterhalide': '[#6;!'(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1]' +Thiocarbonic_acid_monoester': '[#6;!'(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])]' +Urea:[#7X3;!'([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])]' +Thiourea': '[#7X3;!'([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])]' +Isourea': '[#7X2;!'([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])]' +Isothiourea': '[#7X2;!'([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])]' +Guanidine': '[N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+]' +Carbaminic_acid': '[NX3]C(=[OX1])[O;X2H,X1-]' +Urethan': '[#7X3][#6](=[OX1])[#8X2][#6]' +Biuret': '[#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3]' +Semicarbazide': '[#7X3][#7X3][#6X3]([#7X3;!'([#7][#7])])=[OX1]' +Carbazide': '[#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1]' +Semicarbazone': '[#7X2](=[#6])[#7X3][#6X3]([#7X3;!'([#7][#7])])=[OX1]' +Carbazone': '[#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1]' +Thiosemicarbazide': '[#7X3][#7X3][#6X3]([#7X3;!'([#7][#7])])=[SX1]' +Thiocarbazide': '[#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1]' +Thiosemicarbazone': '[#7X2](=[#6])[#7X3][#6X3]([#7X3;!'([#7][#7])])=[SX1]' +Thiocarbazone': '[#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1]' +Isocyanate': '[NX2]=[CX2]=[OX1]' +Cyanate': '[OX2][CX2]#[NX1]' +Isothiocyanate': '[NX2]=[CX2]=[SX1]' +Thiocyanate': '[SX2][CX2]#[NX1]' +Carbodiimide': '[NX2]=[CX2]=[NX2]' +Orthocarbonic_derivatives': '[CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I]' +Phenol': '[OX2H][c]' +1,2-Diphenol': '[OX2H][c][c][OX2H]' +Arylchloride': '[Cl][c]' +Arylfluoride': '[F][c]' +Arylbromide': '[Br][c]' +Aryliodide': '[I][c]' +Arylthiol': '[SX2H][c]' +Iminoarene': '[c]=[NX2;'([H1]),$([H0][#6;!$([C]=[N,S,O])])]' +Oxoarene': '[c]=[OX1]' +Thioarene': '[c]=[SX1]' +Hetero_N_basic_H': '[nX3H1+0]' +Hetero_N_basic_no_H': '[nX3H0+0]' +Hetero_N_nonbasic': '[nX2,nX3+]' +Hetero_O': '[o]' +Hetero_S': '[sX2]' +Heteroaromatic': '[a;!c]' +Nitrite': '[NX2](=[OX1])[O;'([X2]),$([X1-])]' +Thionitrite': '[SX2][NX2]=[OX1]' +Nitrate': '['([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] ' +Nitro': '['([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]' +Nitroso': '[NX2](=[OX1])[!#7;!#8]' +Azide': '[NX1]~[NX2]~[NX2,NX1]' +Acylazide': '[CX3](=[OX1])[NX2]~[NX2]~[NX1]' +Diazo': '['([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] ' +Diazonium': '[#6][NX2+]#[NX1]' +Nitrosamine': '[#7;!'(N*=O)][NX2]=[OX1]' +Nitrosamide': '[NX2](=[OX1])N-*=O' +N-Oxide': '['([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] ' +Hydrazine': '[NX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])]' +Hydrazone': '[NX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6]' +Hydroxylamine': '[NX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])]' +Sulfon': '['([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])]' +Sulfoxide': '['([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])]' +Sulfonium': '[S+;!'([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])]' +Sulfuric_acid': '[SX4](=[OX1])(=[OX1])(['([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]' +Sulfuric_monoester': '[SX4](=[OX1])(=[OX1])(['([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]' +Sulfuric_diester': '[SX4](=[OX1])(=[OX1])([OX2][#6;!'(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' +Sulfuric_monoamide': '[SX4](=[OX1])(=[OX1])([#7X3;'([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]' +Sulfuric_diamide': '[SX4](=[OX1])(=[OX1])([#7X3;'([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Sulfuric_esteramide': '[SX4](=[OX1])(=[OX1])([#7X3][#6;!'(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' +Sulfuric_derivative': '[SX4D4](=[!#6])(=[!#6])([!#6])[!#6]' +Sulfonic_acid': '[SX4;'([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])]' +Sulfonamide': '[SX4;'([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Sulfonic_ester': '[SX4;'([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])]' +Sulfonic_halide': '[SX4;'([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1]' +Sulfonic_derivative': '[SX4;'([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6]' +Sulfinic_acid': '[SX3;'([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])]' +Sulfinic_amide': '[SX3;'([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Sulfinic_ester': '[SX3;'([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]' +Sulfinic_halide': '[SX3;'([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1]' +Sulfinic_derivative': '[SX3;'([H1]),$([H0][#6])](=[!#6])[!#6]' +Sulfenic_acid': '[SX2;'([H1]),$([H0][#6])][$([OX2H]),$([OX1-])]' +Sulfenic_amide': '[SX2;'([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Sulfenic_ester': '[SX2;'([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])]' +Sulfenic_halide': '[SX2;'([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1]' +Sulfenic_derivative': '[SX2;'([H1]),$([H0][#6])][!#6]' +Phosphine': '[PX3;'([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])]' +Phosphine_oxide': '[PX4;'([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])]' +Phosphonium': '[P+;!'([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])]' +Phosphorylen': '[PX4;'([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])]' +Phosphonic_acid': '[PX4;'([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]' +Phosphonic_monoester': '[PX4;'([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]' +Phosphonic_diester': '[PX4;'([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' +Phosphonic_monoamide': '[PX4;'([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphonic_diamide': '[PX4;'([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphonic_esteramide': '[PX4;'([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphonic_acid_derivative': '[PX4;'([H1]),$([H0][#6])](=[!#6])([!#6])[!#6]' +Phosphoric_acid': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]' +Phosphoric_monoester': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]' +Phosphoric_diester': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' +Phosphoric_triester': '[PX4D4](=[OX1])([OX2][#6;!'(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' +Phosphoric_monoamide': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphoric_diamide': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphoric_triamide': '[PX4D4](=[OX1])([#7X3;'([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphoric_monoestermonoamide': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphoric_diestermonoamide': '[PX4D4](=[OX1])([OX2][#6;!'(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphoric_monoesterdiamide': '[PX4D4](=[OX1])([OX2][#6;!'(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphoric_acid_derivative': '[PX4D4](=[!#6])([!#6])([!#6])[!#6]' +Phosphinic_acid': '[PX4;'([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])]' +Phosphinic_ester': '[PX4;'([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]' +Phosphinic_amide': '[PX4;'([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphinic_acid_derivative': '[PX4;'([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6]' +Phosphonous_acid': '[PX3;'([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]' +Phosphonous_monoester': '[PX3;'([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]' +Phosphonous_diester': '[PX3;'([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' +Phosphonous_monoamide': '[PX3;'([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphonous_diamide': '[PX3;'([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphonous_esteramide': '[PX3;'([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphonous_derivatives': '[PX3;'([D2]),$([D3][#6])]([!#6])[!#6]' +Phosphinous_acid': '[PX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])]' +Phosphinous_ester': '[PX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])]' +Phosphinous_amide': '[PX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' +Phosphinous_derivatives': '[PX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6]' +Quart_silane': '[SiX4]([#6])([#6])([#6])[#6]' +Non-quart_silane': '[SiX4;'([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])]' +Silylmonohalide': '[SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6]' +Het_trialkylsilane': '[SiX4]([!#6])([#6])([#6])[#6]' +Dihet_dialkylsilane': '[SiX4]([!#6])([!#6])([#6])[#6]' +Trihet_alkylsilane': '[SiX4]([!#6])([!#6])([!#6])[#6]' +Silicic_acid_derivative': '[SiX4]([!#6])([!#6])([!#6])[!#6]' +Trialkylborane': '[BX3]([#6])([#6])[#6] ' +Boric_acid_derivatives': '[BX3]([!#6])([!#6])[!#6]' +Boronic_acid_derivative': '[BX3]([!#6])([!#6])[!#6]' +Borohydride': '[BH1,BH2,BH3,BH4]' +Quaternary_boron': '[BX4]' +Aromatic': 'a' +Heterocyclic': '[!#6;!R0]' +Epoxide': '[OX2r3]1[#6r3][#6r3]1' +NH_aziridine': '[NX3H1r3]1[#6r3][#6r3]1' +Spiro': '[D4R;'(*(@*)(@*)(@*)@*)]' +Annelated_rings': '[R;'(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]' +Bridged_rings': '[R;'(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])]' +Sugar_pattern_1': '[OX2;'([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)]' +Sugar_pattern_2': '[OX2;'([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]' +Sugar_pattern_combi': '[OX2;'([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)]' +Sugar_pattern_2_reducing': '[OX2;'([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)]' +Sugar_pattern_2_alpha': '[OX2;'([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]' +Sugar_pattern_2_beta': '[OX2;'([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]' +Conjugated_double_bond': '*=*[*]=,#,:[*]' +Conjugated_tripple_bond': '*#*[*]=,#,:[*]' +Cis_double_bond': '*/[D2]=[D2]\*' +Trans_double_bond': '*/[D2]=[D2]/*' +Mixed_anhydrides': '['(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))]' +Halogen_on_hetero': '[FX1,ClX1,BrX1,IX1][!#6]' +Halogen_multi_subst': '[F,Cl,Br,I;!'([X1]);!$([X0-])]' +Trifluoromethyl': '[FX1][CX4;!'([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1])' +C_ONS_bond': '[#6]~[#7,#8,#16]' +Charged': '[!+0]' +Anion': '[-1,-2,-3,-4,-5,-6,-7]' +Kation': '[+1,+2,+3,+4,+5,+6,+7]' +Salt': '([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7])' +1,3-Tautomerizable': '['([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)]' +1,5-Tautomerizable': '['([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)]' +Rotatable_bond': '[!'(*#*)&!D1]-!@[!$(*#*)&!D1]' +Michael_acceptor': '[CX3]=[CX3]['([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])]' +Dicarbodiazene': '[CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1])' +CH-acidic': '['([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)]' +CH-acidic_strong': '[CX4;!'([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]' +Chiral_center_specified': '['([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)]' + ' diff --git a/functional-groups4R.rb b/functional-groups4R.rb new file mode 100644 index 0000000..1bb9a55 --- /dev/null +++ b/functional-groups4R.rb @@ -0,0 +1,9 @@ +require 'csv' +csv = [] +CSV.foreach("functional-groups-reduced.csv") do |row| + csv << [row[0],row[1].to_i,"Mazzatorta"] + csv << [row[0],row[2].to_i,"Swiss Federal Office"] +end + +#File.open("functional-groups-reduced4R.csv","w+"){|f| f.puts csv.to_csv} +puts csv.collect{|r| r.join ", "}.join("\n") diff --git a/include.rb b/include.rb new file mode 100644 index 0000000..080f9fe --- /dev/null +++ b/include.rb @@ -0,0 +1,5 @@ +require_relative '../../lazar/lib/lazar' +include OpenTox +DATA = File.join(File.dirname(__FILE__),"data") +#$mongo.database.drop +#$gridfs = $mongo.database.fs diff --git a/loael-variability.rb b/loael-variability.rb new file mode 100644 index 0000000..5a8f1ca --- /dev/null +++ b/loael-variability.rb @@ -0,0 +1,61 @@ +require_relative '../../lazar/lib/lazar' +include OpenTox +#$mongo.database.drop +#$gridfs = $mongo.database.fs # recreate GridFS indexes +# compare duplicates within datasets +#old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","LOAEL_mmol_corrected_smiles.csv") +old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","LOAEL_mg_corrected_smiles_mmol.csv") +#new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","swissRat_chron_LOAEL.csv") +new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","swissRat_chron_LOAEL_mmol.csv") +#combined = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","LOAEL-rat-combined.csv") + +compound_vector = [] +value_vector = [] +dataset_vector = [] + +vars = [] + +[old, new].each do |dataset| + vars << [] + #vars[dataset.name] = [] + p dataset.name + p dataset.compounds.size + p dataset.duplicates(dataset.features.first).size + dataset.duplicates.each do |cid,values| + R.assign "values", values + var = R.eval("var(-log(values))").to_f + vars.last << var + #smi = Compound.find(cid).smiles + smi = cid.to_s + values.each do |val| + compound_vector << smi + value_vector << - Math.log(val) + dataset_vector << dataset.name + end + #vars << { :var => var, :values => values, :smiles => smi } + end + #vars.sort!{|a,b| a[:var] <=> b[:var]} + #vars.each do |dup| + #dup[:values].each do |v| + #compound_vector << dup[:smiles] + #value_vector << v + #end + #end +end +p vars +# TODO statistical test for variances +R.assign "vars1", vars[0] +R.assign "vars2", vars[1] +print "p-value: #{R.eval("t.test(vars1,vars2)$p.value").to_f}" + +R.assign "smi", compound_vector +R.assign "values", value_vector +R.assign "dataset", dataset_vector +R.eval "df <- data.frame(factor(smi),values,factor(dataset))" +R.eval "df$smi <- reorder(df$factor.smi,df$values)" +R.eval "img <- ggplot(df, aes(smi,values,ymin = min(values), ymax=max(values),color=dataset))" +R.eval "img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank())" +R.eval "img <- img + geom_point()" +#R.eval "img <- img + scale_x_discrete(breaks=NULL) + geom_point() + coord_flip()"# + xlab('-log(LOAEL)'), ylab('Compound')" +#R.eval "ggsave(file='/home/ch/opentox/lazar-nestec-data/loael_variance.svg', plot=img)" +R.eval "ggsave(file='/home/ch/opentox/lazar-nestec-data/loael-variance.svg', plot=img,width=12, height=8)" diff --git a/loael.Rmd b/loael.Rmd new file mode 100644 index 0000000..c34f5f6 --- /dev/null +++ b/loael.Rmd @@ -0,0 +1,391 @@ +--- +author: | + Christoph Helma^1^, David Vorgrimmler^1^, Denis Gebele^1^, Martin Gütlein^2^, Benoit Schilter^3^, Elena Lo Piparo^3^ +title: | + Modeling Chronic Toxicity: A comparison of experimental variability with read across predictions +include-before: ^1^ in silico toxicology gmbh, Basel, Switzerland\newline^2^ Inst. f. Computer Science, Johannes Gutenberg Universität Mainz, Germany\newline^3^ Chemical Food Safety Group, Nestlé Research Center, Lausanne, Switzerland +keywords: (Q)SAR, read-across, LOAEL +date: \today +abstract: " " +documentclass: achemso +bibliography: references.bibtex +bibliographystyle: achemso +figPrefix: Figure +eqnPrefix: Equation +tblPrefix: Table +output: + pdf_document: + fig_caption: yes +... + +```{r echo=F} +rsquare <- function(x,y) { cor(x,y,use='complete')^2 } +rmse <- function(x,y) { sqrt(mean((x-y)^2,na.rm=TRUE)) } +``` + +Introduction +============ + +Elena + Benoit + +The quality and reproducibility of (Q)SAR and read-across predictions is a controversial topic in the toxicological risk-assessment community. Although model predictions can be validated with various procedures it is rarely possible to put the results into the context of experimental variability, because replicate experiments are rarely available. + +With missing information about the variability of experimental toxicity data it is hard to judge the performance of predictive models and it is tempting for model developments to use aggressive model optimisation methods that lead to impressive validation results, but also to overfitted models with little practical relevance. + +In this study we intent to compare model predictions with experimental variability with chronic oral rat lowest adverse effect levels (LOAEL) as toxicity endpoint. +We are using two datasets, one from [@mazzatorta08] (*Mazzatorta* dataset) and one from the Swiss Federal Office of TODO (*Swiss Federal Office* dataset). + +Elena: do you have a reference and the name of the department? + +```{r echo=F} +m = read.csv("data/mazzatorta.csv",header=T) +s = read.csv("data/swiss.csv",header=T) +t = read.csv("data/test.csv",header=T) +c = read.csv("data/combined.csv",header=T) +``` + +`r length(unique(t$SMILES))` compounds are common in both datasets and we use them as a test set in our investigation. For this test set we will + +- compare the structural diversity of both datasets +- compare the LOAEL values in both datasets +- build prediction models based on the Mazzatorta, Swiss Federal Office datasets and a combination of both +- predict LOAELs of the training set +- compare predictions with experimental variability + +With this investigation we also want to support the idea of reproducible research, by providing all datasets and programs that have been used to generate this manuscript under a TODO license. + +A self-contained docker image with all program dependencies required for the reproduction of these results is available from TODO. + +Source code and datasets for the reproduction of this manuscript can be downloaded from the GitHub repository TODO. The lazar framework [@Maunz2013] is also available under a GPL License from https://github.com/opentox/lazar. + +TODO: github tags + +Elena: please check if this is publication strategy is ok for the Swiss Federal Office + +Materials and Methods +===================== + +Datasets +-------- + +### Mazzatorta dataset + +The first dataset (*Mazzatorta* dataset for further reference) originates from +the publication of [@mazzatorta08]. It contains chronic (> 180 days) lowest +observed effect levels (LOAEL) for rats (*Rattus norvegicus*) after oral +(gavage, diet, drinking water) administration. The Mazzatorta dataset consists +of `r length(m$SMILES)` LOAEL values for `r length(unique(m$SMILES))` unique +chemical structures. + +### Swiss Federal Office dataset + +Elena + Swiss Federal Office contribution (input) + +The Swiss Federal Office dataset consists of `r length(s$SMILES)` LOAEL values +for `r length(unique(s$SMILES))` unique chemical structures. + +### Preprocessing + +Chemical structures in both datasets were initially represented as SMILES +strings [@doi:10.1021/ci00057a005]. Syntactically incorrect and missing SMILES +were generated from other identifiers (e.g names, CAS numbers). Unique smiles +from the OpenBabel library [@OBoyle2011] were used for the identification of +duplicated structures. + +Studies with undefined or empty LOAEL entries were removed from the datasets. +LOAEL values were converted to mmol/kg_bw/day units. For prediction, validation +and visualisation purposes -log10 transformations are used. + +David: please check if we have missed something + +### Derived datasets + +Two derived datasets were obtained from the original datasets: + +The *test* dataset contains data of compounds that occur in both datasets. +Exact duplications of LOAEL values were removed, because it is very likely that +they originate from the same study. The test dataset has `r length(t$SMILES)` +LOAEL values for `r length(unique(t$SMILES))` unique chemical structures. + +The *combined* dataset is the union of the Mazzatorta and the Swiss Federal +Office dataset and it is used to build predictive models. Exact LOAEL +duplications were removed, as for the test dataset. The combined dataset has +`r length(c$SMILES)` LOAEL values for `r length(unique(c$SMILES))` unique +chemical structures. + +Algorithms +---------- + +In this study we are using the modular lazar (*la*zy *s*tructure +*a*ctivity *r*elationships) framework [@Maunz2013] for model +development and validation. + +lazar follows the following basic workflow: For a given chemical +structure lazar + +- searches in a database for similar structures (*neighbors*) +with experimental data, +- builds a local QSAR model with these neighbors +and +- uses this model to predict the unknown activity of the query +compound. + +This procedure resembles an automated version of *read across* +predictions in toxicology, in machine learning terms it would be +classified as a *k-nearest-neighbor* algorithm. + +Apart from this basic workflow lazar is completely modular and allows +the researcher to use any algorithm for similarity searches and +local QSAR modelling. Within this study we are using the following +algorithms: + +### Neighbor identification + +Similarity calculations are based on MolPrint2D fingerprints +[@doi:10.1021/ci034207y] from the OpenBabel chemoinformatics library +[@OBoyle2011]. + +The MolPrint2D fingerprint uses atom environments as molecular representation, +which resemble basically the chemical concept of functional groups. For each +atom in a molecule it represents the chemical environment using the atom types +of connected atoms. + +MolPrint2D fingerprints are generated dynamically from chemical structures and +do not rely on predefined lists of fragments (such as OpenBabel FP3, FP4 or +MACCs fingerprints or lists of toxocophores/toxicophobes). This has the +advantage the they may capture substructures of toxicological relevance that +are not included in other fingerprints. Preliminary experiments have shown +that predictions with MolPrint2D fingerprints are indeed more accurate than +other OpenBabel fingerprints. + +From MolPrint2D fingerprints we can construct a feature vector with all atom +environments of a compound, which can be used to calculate chemical +similarities. + +[//]: # https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format + +The chemical similarity between two compounds A and B is expressed as the +proportion between atom environments common in both structures $A \cap B$ and the +total number of atom environments $A \cup B$ (Jaccard/Tanimoto index, [@eq:jaccard]). + +$$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard} + +A threshold of $sim < 0.1$ is used for the identification of neighbors for +local QSAR models. Compounds with the same structure as the query structure +are eliminated from the neighbors to obtain an unbiased prediction. + +### Local QSAR models and predictions + +Only similar compounds (*neighbors*) are used for local QSAR models. In this +investigation we are using a weighted partial least squares regression (PLS) +algorithm for the prediction of quantitative properties. First all fingerprint +features with identical values across all neighbors are removed. The reamining +set of features is used as descriptors for creating a local weighted PLS model +with atom environments as descriptors and model similarities as weights. The +`plsr` function of the `pls` R package [@pls] is used for this purpose. +Finally the local PLS model is applied to predict the activity of the query +compound. + +If PLS modelling or prediction fails, the program resorts to using the weighted +mean of the neighbors LOAEL values, where the contribution of each neighbor is +weighted by its similarity to the query compound. + +### Applicability domain + +Christoph: TODO + +### Validation + +For the comparison of experimental variability with predictive accuracies we +are using a test set of compounds that occur in both datasets. The +*Mazzatorta*, *Swiss Federal Office* and *combined* datasets are used as +training data for read across predictions. In order to obtain unbiased +predictions *all* information from the test compound is removed from the +training set prior to predictions. This procedure is hardcoded into the +prediction algorithm in order to prevent validation errors. Traditional +10-fold crossvalidation results are provided as additional information for all +three models. + +TODO: treatment of duplicates + +Christoph: check if these specifications have changed at submission + +Results +======= + +### Dataset comparison + +Elena + +The main objective of this section is to compare the content of both +databases in terms of structural composition and LOAEL values, to +estimate the experimental variability of LOAEL values and to establish a +baseline for evaluating prediction performance. + + +##### Ches-Mapper analysis + +We applied the visualization tool CheS-Mapper (Chemical Space Mapping and Visualization in 3D, +http://ches-mapper.org, @Gütlein2012) to compare both datasets. CheS-Mapper can be used to analyze the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. It embeds a dataset into 3D space, such that compounds with similar feature values are close to each other. CheS-Mapper is generic and can be employed with different kinds of features. [@fig:ches-mapper-pc] shows an embedding that is based on physico-chemical (PC) descriptors: we determined that both datasets have very similar PC feature values. + +![Compounds from the Mazzatorta and the Swiss dataset are highlighted in red and green. Compounds that occur in both datasets are highlighted in magenta. In this example, CheS-Mapper applied a principal components analysis to map compounds according to their physico-chemical (PC) feature values into 3D space. Both datasets have in general similar PC feature values. As an exception, the Mazzatorta dataset includes most of the tiny compound structures: we have selected the 78 smallest compounds (with 10 atoms and less, marked with a blue box in the screen-shot) and found that 61 of these compounds occur in the Mazzatorta dataset, whereas only 19 are contained in the Swiss dataset (p-value 3.7E-7).](figure/pc-small-compounds-highlighted.png){#fig:ches-mapper-pc} + +We extended CheS-Mapper with a functionality to mine the same MolPrint2D features that are utilized for model building in this work. Applying a minimum frequency of 3 yields 760 distinguished MolPrint2D fragments for the composed dataset of 671 unique compounds. Again, a visual inspection confirmed that both datasets are structurally very similar. However, CheS-Mapper allows the detection of features that help to distinguish groups of selected compounds from the entire dataset. Hence, we found discriminating features for compounds that occur in only one of both datasets, and for the most active or in-active compounds (see [@tbl:molprint]). As an example, [@fig:ches-mapper-alert] shows 9 compounds that match a specific fragment (all other compounds in the dataset do not match this fragment) and have very low mean LOAEL values. + +| Selection | Num selected compounds | Feature name | Human-readable feature name | Feature values entire dataset | Feature values in selection | P-Value | +|------------|------------------------|----------------------------------------|--------------------------------------|-------------------------------|------------------------------|-----------------------| +| | | | | | | | +| Mazzatorta | 290 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 265× 'no-match', 25× 'match' | 0.005560996217776615 | +| Mazzatorta | 290 | 9;1-1-2;2-1-3;2-1-28; | O 1:C.2 2:C.ar,N.am | 629× 'no-match', 42× 'match' | 284× 'no-match', 6× 'match' | 0.006195320799272208 | +| Mazzatorta | 290 | 15;1-1-3;2-2-3; | Cl 1:C.ar 2:2xC.ar | 504× 'no-match', 167× 'match' | 240× 'no-match', 50× 'match' | 0.009255119323774763 | +| | | | | | | | +| Swiss | 226 | 16;1-1-3;2-2-3; | F 1:C.ar 2:2xC.ar | 630× 'no-match', 41× 'match' | 199× 'no-match', 27× 'match' | 0.004142648833225349 | +| Swiss | 226 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 225× 'no-match', 1× 'match' | 0.006101869043914521 | +| | | | | | | | +| low10 | 67 | 1;1-1-8;2-1-12; | C 1:O.3 2:P.3 | 642× 'no-match', 29× 'match' | 52× 'no-match', 15× 'match' | 2.599701232064433E-9 | +| low10 | 67 | 15;1-1-1;2-2-1;2-1-15; | Cl 1:C 2:2xC,Cl | 662× 'no-match', 9× 'match' | 59× 'no-match', 8× 'match' | 3.499196354894707E-8 | +| low10 | 67 | 1;1-1-1;1-1-8;2-1-12; | C 1:C,O.3 2:P.3 | 645× 'no-match', 26× 'match' | 54× 'no-match', 13× 'match' | 6.053371437442223E-8 | +| low10 | 67 | 2;1-1-1;1-1-2;2-3-1; | C.2 1:C,C.2 2:3xC | 663× 'no-match', 8× 'match' | 61× 'no-match', 6× 'match' | 8.936801443204523E-6 | +| low10 | 67 | 2;1-1-1;1-1-2;1-1-15;2-3-1;2-2-15; | C.2 1:C,C.2,Cl 2:3xC,2xCl | 665× 'no-match', 6× 'match' | 62× 'no-match', 5× 'match' | 2.3279183652191726E-5 | +| | | | | | | | +| high10 | 67 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 57× 'no-match', 10× 'match' | 1.4617532950766954E-4 | +| high10 | 67 | 3;1-2-3;2-1-1;2-2-3; | C.ar 1:2xC.ar 2:C,2xC.ar | 506× 'no-match', 165× 'match' | 64× 'no-match', 3× 'match' | 1.8132445228380423E-4 | +| high10 | 67 | 1;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9; | C 1:C,C.2 2:C,O.3,O | 668× 'no-match', 3× 'match' | 64× 'no-match', 3× 'match' | 4.598209084156757E-4 | +| high10 | 67 | 1;1-2-1;1-1-8;2-1-1;2-2-8; | C 1:2xC,O.3 2:C,2xO.3 | 668× 'no-match', 3× 'match' | 64× 'no-match', 3× 'match' | 4.598209084156757E-4 | +| high10 | 67 | 3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-8;2-1-9; | C.ar 1:C.2,2xC.ar 2:C.2,2xC.ar,O.3,O | 662× 'no-match', 9× 'match' | 62× 'no-match', 5× 'match' | 4.613813663041366E-4 | + +: Significant MolPrint2D features. The listed features help to distinguish a selection of compounds from the entire dataset (of 671 compounds). We selected compounds that occur in only one of the two datasets, or the top 10 percent of all compounds with the lowest/highest LOAEL values (the mean LOAEL value was computed when a compound occurs in both dataset or was measured multiple times). For each set of selected compounds, we listed the top five most significant fragments with p-value < 0.01 (if available, otherwise less fragments). The MolPrint2D fragments are circular fragments that consist of a center atom, and to layers of neighboring atoms. {#tbl:molprint} + +![A CheS-Mapper screen-shot showing 9 compounds that match the MolPrint2D fragment 15;1-1-1;2-2-1;2-1-15; (as SMILES syntax: ClC(C)Cl). Apart from the selected compound (blue box), the other 8 compounds belong to the top 10 percent of compounds with the lowest LOAEL values. I.e., this feature can be regarded as a structural alert in our dataset, as it is matched by only 9 compounds in the entire dataset and 8 of these compounds are highly active.](figure/matching-ClC(C)Cl.png){#fig:ches-mapper-alert} + +##### Distribution of functional groups + +```{r echo=F} +fg = read.csv('data/functional-groups.csv',head=F) +``` + +In order to confirm the results of CheS-Mapper analysis we have evaluated the +frequency of `r length(fg$V1)` functional groups from the OpenBabel FP4 +fingerprint. [@fig:fg] shows the frequency of selected functional groups in +both datasets. The complete table for all functional groups can be found in the +data directory of the supplemental material (`data/functional-groups.csv`). + +![Frequency of functional groups.](figure/functional-groups.pdf){#fig:fg} + +### Experimental variability versus prediction uncertainty + +Duplicated LOAEL values can be found in both datasets and there is a +substantial number of `r length(unique(t$SMILES))` compounds occurring in both +datasets. These duplicates allow us to estimate the variability of +experimental results within individual datasets and between datasets. + +##### Intra dataset variability + +```{r echo=F} +m.dupsmi = unique(m$SMILES[duplicated(m$SMILES)]) +s.dupsmi = unique(s$SMILES[duplicated(s$SMILES)]) + +m.dup = m[m$SMILES %in% m.dupsmi,] +s.dup = s[s$SMILES %in% s.dupsmi,] + +m.dupnr = length(m.dupsmi) +s.dupnr = length(s.dupsmi) + +m.dup$var = ave(-log10(m.dup$LOAEL),m.dup$SMILES,FUN=var) +s.dup$var = ave(-log10(s.dup$LOAEL),s.dup$SMILES,FUN=var) + +p = t.test(m.dup$var,s.dup$var)$p.value +``` + +The Mazzatorta dataset has `r length(m$SMILES)` LOAEL values for `r length(levels(m$SMILES))` unique structures, `r m.dupnr` compounds have multiple measurements with an average variance of `r round(mean(m.dup$var,na.rm=T),2)` log10 units [@fig:intra]. + +The Swiss Federal Office dataset has `r length(s$SMILES)` rat LOAEL values for `r length(levels(s$SMILES))` unique structures, `r s.dupnr` compounds have multiple measurements with a similar variance (average `r round(mean(s.dup$var),2)` log10 units). Variances of both datasets do not show a statistically significant difference with a +p-value (t-test) of `r round(p,2)`. + +![Distribution and variability of LOAEL values in both datasets: Each vertical line represents a compound, dots are individual LOAEL values.](figure/dataset-variability.pdf){#fig:intra} + +##### Inter dataset variability + +[@fig:comp] shows the experimental LOAEL variability of compounds occurring in both datasets (i.e. the *test* dataset) colored in red (experimental). This is the baseline reference for the comparison with predicted values. + +##### LOAEL correlation between datasets + +```{r echo=F} +data <- read.csv("data/median-correlation.csv",header=T) +cor <- cor.test(-log(data$mazzatorta),-log(data$swiss)) +median.p <- cor$p.value +median.r.square <- round(rsquare(-log(data$mazzatorta),-log(data$swiss)),2) +median.rmse <- round(rmse(-log(data$mazzatorta),-log(data$swiss)),2) +``` + +[@fig:corr] depicts the correlation between LOAEL values from both datasets. As both datasets contain duplicates we are using medians for the correlation plot and statistics. Please note that the aggregation of duplicated measurements into a single value hides a substantial portion of the real experimental variability. +Correlation analysis shows a +significant (p-value < 2.2e-16) correlation between the experimental data in both datasets with r\^2: `r round(median.r.square,2)`, RMSE: `r round(median.rmse,2)` + +### Local QSAR models + +In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (`r length(t$SMILES)` measurements, `r length(unique(t$SMILES))` compounds). + +The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data for building `lazar` read across models. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@fig:comp] summarizes the results: + +![Comparison of experimental with predicted LOAEL values, each vertical line represents a compound, dots are individual measurements (red) or predictions (green).](figure/test-prediction.pdf){#fig:comp} + +```{r echo=F} +combined = read.csv("data/combined-test-predictions.csv",header=T) +combined.r_square = round(rsquare(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2) +combined.rmse = round(rmse(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2) +``` + +TODO: nr unpredicted, nr predictions outside of experimental values + +Correlation analysis has been perfomed between individual predictions and the median of exprimental data. +All correlations are statistically highly significant with a p-value < 2.2e-16. +These results are presented in [@fig:corr] and [@tbl:cv]. Please bear in mind that the aggregation of experimental data into a single value actually hides experimental variability. + +Training data | $r^2$ | RMSE +--------------|---------------------------|------------------------- +Experimental | `r median.r.square` | `r median.rmse` +Combined | `r combined.r_square` | `r combined.rmse` + +: Comparison of model predictions with experimental variability. {#tbl:common-pred} + +![Correlation of experimental with predicted LOAEL values (test set)](figure/test-correlation.pdf){#fig:corr} + +```{r echo=F} +combined = read.csv("data/combined-cv.csv",header=T) +cv.combined.r_square = round(rsquare(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2) +cv.combined.rmse = round(rmse(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2) +``` +TODO: repeated CV + +Traditional 10-fold cross-validation results are summarised in [@tbl:cv] and [@fig:cv]. +All correlations are statistically highly significant with a p-value < 2.2e-16. + +Training dataset | $r^2$ | RMSE +-----------------|-------|------ +Combined | `r round(cv.combined.r_square,2)` | `r round(cv.combined.rmse,2)` + +: 10-fold crossvalidation results {#tbl:cv} + + +![Correlation of experimental with predicted LOAEL values (10-fold crossvalidation)](figure/crossvalidation.pdf){#fig:cv} + + +Discussion +========== + +Elena + Benoit + +- both datasets are structurally similar +- LOAEL values have similar variability in both datasets +- the Mazzatorta dataset has a small portion of very toxic compounds (low LOAEL, high -log10(LOAEL)) +- lazar read across predictions fall within the experimental variability of LOAEL values +- predictions are slightly less accurate at extreme (high/low) LOAEL values, this can be explained by the algorithms used +- the original Mazzatorta paper has "better" results (R^2 0.54, RMSE 0.7) , but the model is likely to be overfitted (using genetic algorithms for feature selection *prior* to crossvalidation must lead to overfitted models) +- beware of over-optimisations and the race for "better" validation results + +Summary +======= + +References +========== diff --git a/loael.html b/loael.html new file mode 100644 index 0000000..95932e1 --- /dev/null +++ b/loael.html @@ -0,0 +1,55 @@ +

================================================================================================================================ lazar read across models for lowest adverse effect levels: A comparison of experimental variability with read across predictions ================================================================================================================================

+

Christoph Helma, David Vorgrimmler, Martin Guetlein, Denis Gebele, Elena Lo Piparo

+

in silico toxicology gmbh, Rastatterstrasse 41, 4051 Basel, Switzerland

+

Introduction

+

The main objectives of this study are

+ +

Methods

+

Data

+

Mazzatorta dataset

+

Swiss dataset

+

Preprocessing

+

Missing and invalid SMILES Unfortunately no identifier is complete across all compound therefore we focused on SMILES. Missing SMILES were generated from other identifiers when available.

+

study type/ table rat_chron mouse_chron multigen missing SMILES 35 27 31 invalid SMILES 9 6 9 corrected SMILES 44 33 40 Detailed tables: https://docs.google.com/spreadsheets/d/14P8F-3iX5gr5FbN7oSeuwabUOr_xdDhhr5KwiUX6LXY/edit?usp=sharing

+

Algorithms

+

For this study we are using the modular lazar (lazy structure activity relationships) framework (helma..) for model development and validation.

+

lazar follows the following basic workflow: For a given chemical structure it searches in a database for similar structures (neighbors) with experimental data, builds a local (Q)SAR model with these neighbors and uses this model to predict the unknown activity of the query compound. This procedure resembles an automated version of read across predictions in toxicology, in machine learning terms it would be classified as a k-nearest-neighbor algorithm.

+

Apart from this basic workflow lazar is completely modular and allows the researcher to use any algorithm for neighbor identification and local (Q)SAR modelling. Within this study we are using the following algorithms:

+

Neighbor identification

+

Similarity calculations are based on TODO fingerprints (Bender 2003) from the OpenBabel chemoinformatics library (TODO). The TODO fingerprint uses atom environments as molecular representation, which resemble basically the chemical concept of functional groups. For each atom in a molecule the atom types of connected atoms are recorded. The same procedure is repeated for connected atoms up to a given distance of chemical bonds. From this data a vector with atom type counts at a given distance from the central atom is constructed. These vectors are used to calculate chemical similarities.

+

TODO: example???

+

Similarities are expressed as Tanimoto index

+

TODO: Jaquard index? TODO: formula TODO: similarity threshold

+

Such a In machine learning

+

The main advantage of TODO fingerprints in comparison to fingerprints with predefined substructures such as MACCs fingerprints (TODO) is that

+

TODO; toxicological relevance

+

Preliminary experiments have shown that predictions with TODO fingerprints are more accurate than fingerprints with predefined substructures (OpenBabel FP TODO) fingerprints, which is in agreement with findings in the literature (TOCDO cite).

+

Local (Q)SAR models

+

As soon as neighbors for a query compound have been identified, we can use their experimental LOAEL values to predict the activity of the untested compound. In this case we are using the weighted mean (TODO median?) of the neighbors LOAEL values, where the contribution of each neighbor is weighted by its similarity to the query compound.

+

Validation

+

Results

+

Dataset comparison

+

Structural composition

+
Ches-Mapper analysis
+
Distribution of functional groups
+

LOAEL values

+
Intra dataset variability
+

p-value: 0.4750771581019402

+

.. image:: loael-dataset-comparison-all-compounds.pdf

+
Inter dataset variability
+

.. image:: loael-dataset-comparison-common-compounds.pdf

+
LOAEL correlation between datasets
+

using means

+

.. image:: loael-dataset-correlation.pdf

+

with "identical" values

+

r^2: 0.6106457754533314 RMSE: 1.2228212261024438 MAE: 0.801626064534318

+

Read across predictions

+

Discussion

+

Chemical similarity

+

LOAEL variability

+

Predictive performance

+

diff --git a/loael.md b/loael.md new file mode 100644 index 0000000..a1707ad --- /dev/null +++ b/loael.md @@ -0,0 +1,353 @@ +--- +author: | + Christoph Helma^1^, David Vorgrimmler^1^, Denis Gebele^1^, Martin Gütlein^2^, Benoit Schilter^3^, Elena Lo Piparo^3^ +title: | + Modeling Chronic Toxicity: A comparison of experimental variability with read across predictions +include-before: ^1^ in silico toxicology gmbh, Basel, Switzerland\newline^2^ Inst. f. Computer Science, Johannes Gutenberg Universität Mainz, Germany\newline^3^ Chemical Food Safety Group, Nestlé Research Center, Lausanne, Switzerland +keywords: (Q)SAR, read-across, LOAEL +date: \today +abstract: " " +documentclass: achemso +bibliography: references.bibtex +bibliographystyle: achemso +figPrefix: Figure +eqnPrefix: Equation +tblPrefix: Table +output: + pdf_document: + fig_caption: yes +... + + + +Introduction +============ + +Elena + Benoit + +The quality and reproducibility of (Q)SAR and read-across predictions is a controversial topic in the toxicological risk-assessment community. Although model predictions can be validated with various procedures it is rarely possible to put the results into the context of experimental variability, because replicate experiments are rarely available. + +With missing information about the variability of experimental toxicity data it is hard to judge the performance of predictive models and it is tempting for model developments to use aggressive model optimisation methods that lead to impressive validation results, but also to overfitted models with little practical relevance. + +In this study we intent to compare model predictions with experimental variability with chronic oral rat lowest adverse effect levels (LOAEL) as toxicity endpoint. +We are using two datasets, one from [@mazzatorta08] (*Mazzatorta* dataset) and one from the Swiss Federal Office of TODO (*Swiss Federal Office* dataset). + +Elena: do you have a reference and the name of the department? + + + +155 compounds are common in both datasets and we use them as a test set in our investigation. For this test set we will + +- compare the structural diversity of both datasets +- compare the LOAEL values in both datasets +- build prediction models based on the Mazzatorta, Swiss Federal Office datasets and a combination of both +- predict LOAELs of the training set +- compare predictions with experimental variability + +With this investigation we also want to support the idea of reproducible research, by providing all datasets and programs that have been used to generate this manuscript under a TODO license. + +A self-contained docker image with all program dependencies required for the reproduction of these results is available from TODO. + +Source code and datasets for the reproduction of this manuscript can be downloaded from the GitHub repository TODO. The lazar framework [@Maunz2013] is also available under a GPL License from https://github.com/opentox/lazar. + +TODO: github tags + +Elena: please check if this is publication strategy is ok for the Swiss Federal Office + +Materials and Methods +===================== + +Datasets +-------- + +### Mazzatorta dataset + +The first dataset (*Mazzatorta* dataset for further reference) originates from +the publication of [@mazzatorta08]. It contains chronic (> 180 days) lowest +observed effect levels (LOAEL) for rats (*Rattus norvegicus*) after oral +(gavage, diet, drinking water) administration. The Mazzatorta dataset consists +of 567 LOAEL values for 445 unique +chemical structures. + +### Swiss Federal Office dataset + +Elena + Swiss Federal Office contribution (input) + +The Swiss Federal Office dataset consists of 493 LOAEL values +for 381 unique chemical structures. + +### Preprocessing + +Chemical structures in both datasets were initially represented as SMILES +strings [@doi:10.1021/ci00057a005]. Syntactically incorrect and missing SMILES +were generated from other identifiers (e.g names, CAS numbers). Unique smiles +from the OpenBabel library [@OBoyle2011] were used for the identification of +duplicated structures. + +Studies with undefined or empty LOAEL entries were removed from the datasets. +LOAEL values were converted to mmol/kg_bw/day units. For prediction, validation +and visualisation purposes -log10 transformations are used. + +David: please check if we have missed something + +### Derived datasets + +Two derived datasets were obtained from the original datasets: + +The *test* dataset contains data of compounds that occur in both datasets. +Exact duplications of LOAEL values were removed, because it is very likely that +they originate from the same study. The test dataset has 375 +LOAEL values for 155 unique chemical structures. + +The *combined* dataset is the union of the Mazzatorta and the Swiss Federal +Office dataset and it is used to build predictive models. Exact LOAEL +duplications were removed, as for the test dataset. The combined dataset has +998 LOAEL values for 671 unique +chemical structures. + +Algorithms +---------- + +In this study we are using the modular lazar (*la*zy *s*tructure +*a*ctivity *r*elationships) framework [@Maunz2013] for model +development and validation. + +lazar follows the following basic workflow: For a given chemical +structure lazar + +- searches in a database for similar structures (*neighbors*) +with experimental data, +- builds a local QSAR model with these neighbors +and +- uses this model to predict the unknown activity of the query +compound. + +This procedure resembles an automated version of *read across* +predictions in toxicology, in machine learning terms it would be +classified as a *k-nearest-neighbor* algorithm. + +Apart from this basic workflow lazar is completely modular and allows +the researcher to use any algorithm for similarity searches and +local QSAR modelling. Within this study we are using the following +algorithms: + +### Neighbor identification + +Similarity calculations are based on MolPrint2D fingerprints +[@doi:10.1021/ci034207y] from the OpenBabel chemoinformatics library +[@OBoyle2011]. + +The MolPrint2D fingerprint uses atom environments as molecular representation, +which resemble basically the chemical concept of functional groups. For each +atom in a molecule it represents the chemical environment using the atom types +of connected atoms. + +MolPrint2D fingerprints are generated dynamically from chemical structures and +do not rely on predefined lists of fragments (such as OpenBabel FP3, FP4 or +MACCs fingerprints or lists of toxocophores/toxicophobes). This has the +advantage the they may capture substructures of toxicological relevance that +are not included in other fingerprints. Preliminary experiments have shown +that predictions with MolPrint2D fingerprints are indeed more accurate than +other OpenBabel fingerprints. + +From MolPrint2D fingerprints we can construct a feature vector with all atom +environments of a compound, which can be used to calculate chemical +similarities. + +[//]: # https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format + +The chemical similarity between two compounds A and B is expressed as the +proportion between atom environments common in both structures $A \cap B$ and the +total number of atom environments $A \cup B$ (Jaccard/Tanimoto index, [@eq:jaccard]). + +$$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard} + +A threshold of $sim < 0.1$ is used for the identification of neighbors for +local QSAR models. Compounds with the same structure as the query structure +are eliminated from the neighbors to obtain an unbiased prediction. + +### Local QSAR models and predictions + +Only similar compounds (*neighbors*) are used for local QSAR models. In this +investigation we are using a weighted partial least squares regression (PLS) +algorithm for the prediction of quantitative properties. First all fingerprint +features with identical values across all neighbors are removed. The reamining +set of features is used as descriptors for creating a local weighted PLS model +with atom environments as descriptors and model similarities as weights. The +`plsr` function of the `pls` R package [@pls] is used for this purpose. +Finally the local PLS model is applied to predict the activity of the query +compound. + +If PLS modelling or prediction fails, the program resorts to using the weighted +mean of the neighbors LOAEL values, where the contribution of each neighbor is +weighted by its similarity to the query compound. + +### Applicability domain + +Christoph: TODO + +### Validation + +For the comparison of experimental variability with predictive accuracies we +are using a test set of compounds that occur in both datasets. The +*Mazzatorta*, *Swiss Federal Office* and *combined* datasets are used as +training data for read across predictions. In order to obtain unbiased +predictions *all* information from the test compound is removed from the +training set prior to predictions. This procedure is hardcoded into the +prediction algorithm in order to prevent validation errors. Traditional +10-fold crossvalidation results are provided as additional information for all +three models. + +TODO: treatment of duplicates + +Christoph: check if these specifications have changed at submission + +Results +======= + +### Dataset comparison + +Elena + +The main objective of this section is to compare the content of both +databases in terms of structural composition and LOAEL values, to +estimate the experimental variability of LOAEL values and to establish a +baseline for evaluating prediction performance. + + +##### Ches-Mapper analysis + +We applied the visualization tool CheS-Mapper (Chemical Space Mapping and Visualization in 3D, +http://ches-mapper.org, @Gütlein2012) to compare both datasets. CheS-Mapper can be used to analyze the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. It embeds a dataset into 3D space, such that compounds with similar feature values are close to each other. CheS-Mapper is generic and can be employed with different kinds of features. [@fig:ches-mapper-pc] shows an embedding that is based on physico-chemical (PC) descriptors: we determined that both datasets have very similar PC feature values. + +![Compounds from the Mazzatorta and the Swiss dataset are highlighted in red and green. Compounds that occur in both datasets are highlighted in magenta. In this example, CheS-Mapper applied a principal components analysis to map compounds according to their physico-chemical (PC) feature values into 3D space. Both datasets have in general similar PC feature values. As an exception, the Mazzatorta dataset includes most of the tiny compound structures: we have selected the 78 smallest compounds (with 10 atoms and less, marked with a blue box in the screen-shot) and found that 61 of these compounds occur in the Mazzatorta dataset, whereas only 19 are contained in the Swiss dataset (p-value 3.7E-7).](figure/pc-small-compounds-highlighted.png){#fig:ches-mapper-pc} + +We extended CheS-Mapper with a functionality to mine the same MolPrint2D features that are utilized for model building in this work. Applying a minimum frequency of 3 yields 760 distinguished MolPrint2D fragments for the composed dataset of 671 unique compounds. Again, a visual inspection confirmed that both datasets are structurally very similar. However, CheS-Mapper allows the detection of features that help to distinguish groups of selected compounds from the entire dataset. Hence, we found discriminating features for compounds that occur in only one of both datasets, and for the most active or in-active compounds (see [@tbl:molprint]). As an example, [@fig:ches-mapper-alert] shows 9 compounds that match a specific fragment (all other compounds in the dataset do not match this fragment) and have very low mean LOAEL values. + +| Selection | Num selected compounds | Feature name | Human-readable feature name | Feature values entire dataset | Feature values in selection | P-Value | +|------------|------------------------|----------------------------------------|--------------------------------------|-------------------------------|------------------------------|-----------------------| +| | | | | | | | +| Mazzatorta | 290 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 265× 'no-match', 25× 'match' | 0.005560996217776615 | +| Mazzatorta | 290 | 9;1-1-2;2-1-3;2-1-28; | O 1:C.2 2:C.ar,N.am | 629× 'no-match', 42× 'match' | 284× 'no-match', 6× 'match' | 0.006195320799272208 | +| Mazzatorta | 290 | 15;1-1-3;2-2-3; | Cl 1:C.ar 2:2xC.ar | 504× 'no-match', 167× 'match' | 240× 'no-match', 50× 'match' | 0.009255119323774763 | +| | | | | | | | +| Swiss | 226 | 16;1-1-3;2-2-3; | F 1:C.ar 2:2xC.ar | 630× 'no-match', 41× 'match' | 199× 'no-match', 27× 'match' | 0.004142648833225349 | +| Swiss | 226 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 225× 'no-match', 1× 'match' | 0.006101869043914521 | +| | | | | | | | +| low10 | 67 | 1;1-1-8;2-1-12; | C 1:O.3 2:P.3 | 642× 'no-match', 29× 'match' | 52× 'no-match', 15× 'match' | 2.599701232064433E-9 | +| low10 | 67 | 15;1-1-1;2-2-1;2-1-15; | Cl 1:C 2:2xC,Cl | 662× 'no-match', 9× 'match' | 59× 'no-match', 8× 'match' | 3.499196354894707E-8 | +| low10 | 67 | 1;1-1-1;1-1-8;2-1-12; | C 1:C,O.3 2:P.3 | 645× 'no-match', 26× 'match' | 54× 'no-match', 13× 'match' | 6.053371437442223E-8 | +| low10 | 67 | 2;1-1-1;1-1-2;2-3-1; | C.2 1:C,C.2 2:3xC | 663× 'no-match', 8× 'match' | 61× 'no-match', 6× 'match' | 8.936801443204523E-6 | +| low10 | 67 | 2;1-1-1;1-1-2;1-1-15;2-3-1;2-2-15; | C.2 1:C,C.2,Cl 2:3xC,2xCl | 665× 'no-match', 6× 'match' | 62× 'no-match', 5× 'match' | 2.3279183652191726E-5 | +| | | | | | | | +| high10 | 67 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 57× 'no-match', 10× 'match' | 1.4617532950766954E-4 | +| high10 | 67 | 3;1-2-3;2-1-1;2-2-3; | C.ar 1:2xC.ar 2:C,2xC.ar | 506× 'no-match', 165× 'match' | 64× 'no-match', 3× 'match' | 1.8132445228380423E-4 | +| high10 | 67 | 1;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9; | C 1:C,C.2 2:C,O.3,O | 668× 'no-match', 3× 'match' | 64× 'no-match', 3× 'match' | 4.598209084156757E-4 | +| high10 | 67 | 1;1-2-1;1-1-8;2-1-1;2-2-8; | C 1:2xC,O.3 2:C,2xO.3 | 668× 'no-match', 3× 'match' | 64× 'no-match', 3× 'match' | 4.598209084156757E-4 | +| high10 | 67 | 3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-8;2-1-9; | C.ar 1:C.2,2xC.ar 2:C.2,2xC.ar,O.3,O | 662× 'no-match', 9× 'match' | 62× 'no-match', 5× 'match' | 4.613813663041366E-4 | + +: Significant MolPrint2D features. The listed features help to distinguish a selection of compounds from the entire dataset (of 671 compounds). We selected compounds that occur in only one of the two datasets, or the top 10 percent of all compounds with the lowest/highest LOAEL values (the mean LOAEL value was computed when a compound occurs in both dataset or was measured multiple times). For each set of selected compounds, we listed the top five most significant fragments with p-value < 0.01 (if available, otherwise less fragments). The MolPrint2D fragments are circular fragments that consist of a center atom, and to layers of neighboring atoms. {#tbl:molprint} + +![A CheS-Mapper screen-shot showing 9 compounds that match the MolPrint2D fragment 15;1-1-1;2-2-1;2-1-15; (as SMILES syntax: ClC(C)Cl). Apart from the selected compound (blue box), the other 8 compounds belong to the top 10 percent of compounds with the lowest LOAEL values. I.e., this feature can be regarded as a structural alert in our dataset, as it is matched by only 9 compounds in the entire dataset and 8 of these compounds are highly active.](figure/matching-ClC(C)Cl.png){#fig:ches-mapper-alert} + +##### Distribution of functional groups + + + +In order to confirm the results of CheS-Mapper analysis we have evaluated the +frequency of 141 functional groups from the OpenBabel FP4 +fingerprint. [@fig:fg] shows the frequency of selected functional groups in +both datasets. The complete table for all functional groups can be found in the +data directory of the supplemental material (`data/functional-groups.csv`). + +![Frequency of functional groups.](figure/functional-groups.pdf){#fig:fg} + +### Experimental variability versus prediction uncertainty + +Duplicated LOAEL values can be found in both datasets and there is a +substantial number of 155 compounds occurring in both +datasets. These duplicates allow us to estimate the variability of +experimental results within individual datasets and between datasets. + +##### Intra dataset variability + + + +The Mazzatorta dataset has 567 LOAEL values for 445 unique structures, 93 compounds have multiple measurements with an average variance of 0.19 log10 units [@fig:intra]. + +The Swiss Federal Office dataset has 493 rat LOAEL values for 381 unique structures, 91 compounds have multiple measurements with a similar variance (average 0.15 log10 units). Variances of both datasets do not show a statistically significant difference with a +p-value (t-test) of 0.25. + +![Distribution and variability of LOAEL values in both datasets: Each vertical line represents a compound, dots are individual LOAEL values.](figure/dataset-variability.pdf){#fig:intra} + +##### Inter dataset variability + +[@fig:comp] shows the experimental LOAEL variability of compounds occurring in both datasets (i.e. the *test* dataset) colored in red (experimental). This is the baseline reference for the comparison with predicted values. + +##### LOAEL correlation between datasets + + + +[@fig:corr] depicts the correlation between LOAEL values from both datasets. As both datasets contain duplicates we are using medians for the correlation plot and statistics. Please note that the aggregation of duplicated measurements into a single value hides a substantial portion of the real experimental variability. +Correlation analysis shows a +significant (p-value < 2.2e-16) correlation between the experimental data in both datasets with r\^2: 0.49, RMSE: 1.41 + +### Local QSAR models + +In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (375 measurements, 155 compounds). + +The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data for building `lazar` read across models. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@fig:comp] summarizes the results: + +![Comparison of experimental with predicted LOAEL values, each vertical line represents a compound, dots are individual measurements (red) or predictions (green).](figure/test-prediction.pdf){#fig:comp} + + + +TODO: nr unpredicted, nr predictions outside of experimental values + +Correlation analysis has been perfomed between individual predictions and the median of exprimental data. +All correlations are statistically highly significant with a p-value < 2.2e-16. +These results are presented in [@fig:corr] and [@tbl:cv]. Please bear in mind that the aggregation of experimental data into a single value actually hides experimental variability. + +Training data | $r^2$ | RMSE +--------------|---------------------------|------------------------- +Experimental | 0.49 | 1.41 +Combined | 0.34 | 1.51 + +: Comparison of model predictions with experimental variability. {#tbl:common-pred} + +![Correlation of experimental with predicted LOAEL values (test set)](figure/test-correlation.pdf){#fig:corr} + + +TODO: repeated CV + +Traditional 10-fold cross-validation results are summarised in [@tbl:cv] and [@fig:cv]. +All correlations are statistically highly significant with a p-value < 2.2e-16. + +Training dataset | $r^2$ | RMSE +-----------------|-------|------ +Combined | 0.32 | 1.96 + +: 10-fold crossvalidation results {#tbl:cv} + + +![Correlation of experimental with predicted LOAEL values (10-fold crossvalidation)](figure/crossvalidation.pdf){#fig:cv} + + +Discussion +========== + +Elena + Benoit + +- both datasets are structurally similar +- LOAEL values have similar variability in both datasets +- the Mazzatorta dataset has a small portion of very toxic compounds (low LOAEL, high -log10(LOAEL)) +- lazar read across predictions fall within the experimental variability of LOAEL values +- predictions are slightly less accurate at extreme (high/low) LOAEL values, this can be explained by the algorithms used +- the original Mazzatorta paper has "better" results (R^2 0.54, RMSE 0.7) , but the model is likely to be overfitted (using genetic algorithms for feature selection *prior* to crossvalidation must lead to overfitted models) +- beware of over-optimisations and the race for "better" validation results + +Summary +======= + +References +========== diff --git a/loael.pdf b/loael.pdf new file mode 100644 index 0000000..5867b20 Binary files /dev/null and b/loael.pdf differ diff --git a/loael_variance.svg b/loael_variance.svg deleted file mode 100644 index 657f50f..0000000 --- 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--git a/original/Korrektur.txt b/original/Korrektur.txt deleted file mode 100755 index 39c0274..0000000 --- a/original/Korrektur.txt +++ /dev/null @@ -1,6 +0,0 @@ -ROW,ID,SMILES,MOLWT,COMMENT -1,5,C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],496.42,"SMILES could not be read by obabel" -36,194,C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],383.64,"SMILES could not be read by obabel" -65,299,C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,1134.99,"SMILES was truncated" -138,549,O=[S](NC1CCCCC1)(=O)[O-].[Na+],201.22,"SMILES could not be read by obabel" -398,997,[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,873.0884,"SMILES was truncated" diff --git a/original/LOAEL-Duplicates-mg.csv b/original/LOAEL-Duplicates-mg.csv deleted file mode 100755 index 940c92f..0000000 --- a/original/LOAEL-Duplicates-mg.csv +++ /dev/null @@ -1,218 +0,0 @@ -GID,SMILES,MG -1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.3979400087 -1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.982271233 -2,n(c(nc(n1)NCC)NCC)c1Cl,0.6989700043 -2,n(c(nc(n1)NCC)NCC)c1Cl,0.7242758696 -3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.096910013 -3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.8750612634 -3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.7781512504 -3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.079181246 -4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),-0.4436974992 -4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.3521825181 -4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.411619706 -5,OC(=O)CNCP(O)(O)=O,3 -5,OC(=O)CNCP(O)(O)=O,2.4771212547 -6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.5740312677 -6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.4065401804 -7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.6989700043 -7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.6020599913 -7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.6989700043 -8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2.3979400087 -8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2 -9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.3010299957 -9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.6020599913 -9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.4771212547 -10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.7781512504 -10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.7958800173 -11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.2889196057 -11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.3979400087 -12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,2 -12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,1.9344984512 -13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1.3010299957 -13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.903089987 -13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1 -13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.6020599913 -14,COP(=O)(NC(=O)(C))SC,1.5440680444 -14,COP(=O)(NC(=O)(C))SC,0.3979400087 -15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.8750612634 -15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.6989700043 -16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.5440680444 -16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-0.3767507096 -17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.6989700043 -17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,3 -18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.6989700043 -18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.5563025008 -19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,2 -19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,1.278753601 -20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,1.3010299957 -20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.3979400087 -21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.5740312677 -21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.5682017241 -22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.8750612634 -22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.7075701761 -23,N(c(cccc1)c1)c(cccc2)c2,1.4913616938 -23,N(c(cccc1)c1)c(cccc2)c2,1.3979400087 -24,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,1.3979400087 -24,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,2.0211892991 -25,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.1760912591 -25,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.2304489214 -26,CNC(=O)ON=C(C)SC,1 -26,CNC(=O)ON=C(C)SC,1.3010299957 -27,CCOP(=S)(OCC)SCSC(C)(C)C,-1.3010299957 -27,CCOP(=S)(OCC)SCSC(C)(C)C,0.3010299957 -27,CCOP(=S)(OCC)SCSC(C)(C)C,-1.2218487496 -28,C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.2365720064 -28,C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.2441251443 -29,COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),1.3010299957 -29,COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.9542425094 -30,CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.3979400087 -30,CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.511883361 -31,NC(CCCC1)C1,1.7671558661 -31,NC(CCCC1)C1,1.7781512504 -32,ClC(=CC=C1N)C=C1,0.7781512504 -32,C1=CC(=CC=C1N)Cl,1.096910013 -33,O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.5665553309 -33,O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.6532125138 -34,c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.2730012721 -34,c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.7096938697 -35,c(cccc1)(c1)CC,2.6106601631 -35,c(cccc1)(c1)CC,2.463892989 -36,c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,0.9929950984 -36,CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,0.9912260757 -37,CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0 -37,CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.3979400087 -38,CCOP(=S)(OCC)SCCSCC,-1 -38,CCOP(=S)(OCC)SCCSCC,-1.3979400087 -38,CCOP(=S)(OCC)SCCSCC,-0.6575773192 -39,CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.6989700043 -39,C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,1.9395192526 -40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.3010299957 -40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,-0.096910013 -40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.096910013 -40,S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.2041199827 -41,O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.7958800173 -41,O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.3979400087 -42,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.414973348 -42,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.3979400087 -43,S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,-0.096910013 -43,S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.2304489214 -44,Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,1.3010299957 -44,C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,1.2380461031 -45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.8750612634 -45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.3891660844 -45,CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.1398790864 -46,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.1760912591 -46,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.3802112417 -47,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,1 -47,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0 -48,FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,1.6020599913 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-56,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.1461280357 -57,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.6989700043 -57,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,1 -58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.903089987 -58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.8920946027 -58,O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.84509804 -59,O1C(=O)C(O)=C(O)C1C(O)CO,3.4844422076 -59,OCC(O)C1C(O)=C(O)C(=O)O1,3.1914510145 -60,O=C(O)C(Cl)(Cl)C,1.449786847 -60,CC(C(=O)O)(Cl)Cl,1.6989700043 -61,CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.6989700043 -61,CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.806179974 -62,COP(=O)(N)SC,-0.0457574906 -62,COP(N)(=O)SC,-1 -62,COP(N)(=O)SC,-0.5376020021 -63,C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.1760912591 -63,C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.361727836 -64,CCc1cccc(CC)c1N(COC)C(=O)CCl,1.1760912591 -64,CCc1cccc(CC)c1N(COC)C(=O)CCl,1.1461280357 -65,O=P(O)(O)CCCl,2.1760912591 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-'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',2.5 -'COP(=S)(OC)Oc1ccc(SC)c(C)c1',0.45 -'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',8 -'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4 -'CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1',16.6 -'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',240 -'c(cccc1)(c1)C=C',400 diff --git a/original/Mazzatorta_Ames_2007.pdf b/original/Mazzatorta_Ames_2007.pdf deleted file mode 100644 index e3fe2a8..0000000 Binary files a/original/Mazzatorta_Ames_2007.pdf and /dev/null differ diff --git a/original/NOAEL-LOAEL_dv.xlsx b/original/NOAEL-LOAEL_dv.xlsx deleted file mode 100644 index 34361cf..0000000 Binary files a/original/NOAEL-LOAEL_dv.xlsx and /dev/null differ diff --git a/original/NOAEL-LOAEL_elena_email_20150306.xlsx b/original/NOAEL-LOAEL_elena_email_20150306.xlsx deleted file mode 100644 index be6065a..0000000 Binary files a/original/NOAEL-LOAEL_elena_email_20150306.xlsx and /dev/null differ diff --git a/original/box.png b/original/box.png deleted file mode 100755 index 9b450e5..0000000 Binary files a/original/box.png and /dev/null differ diff --git a/original/ci8001974[1].pdf b/original/ci8001974[1].pdf deleted file mode 100644 index 6bf735a..0000000 Binary files a/original/ci8001974[1].pdf and /dev/null differ diff --git a/original/deviation_analysis.R b/original/deviation_analysis.R deleted file mode 100755 index 7e94616..0000000 --- a/original/deviation_analysis.R +++ /dev/null @@ -1,30 +0,0 @@ -# GID ("group id") indicates groups (measurements per molecule) -# MMOL indicates measurements -mydata = read.csv("LOAEL-Duplicates-mmol.csv") - - -# list of per-group deviations from the means (errors) -group_deviation = lapply(split(mydata,mydata$GID),function(x) - -# list of per-group variances -group_var=lapply(group_deviation, function(x) var(x)) - -# list of per-group means -group_mean = lapply(split(mydata, mydata$GID), function(x) mean(x$MMOL)) - -# gr mean vs gr var -png("gr_m_var.png") -plot(log(unlist(lapply(group_deviation, function(x) var(x)))) ~ unlist(group_mean), ylab='Group variance of residuals (ln)', xlab='Group mean', main="Group mean vs Group variance") -dev.off() - -# pooled residuals (plot result shows no interaction) -pooled_residuals = as.vector(unlist(group_deviation)) - -# S-form indicates heavier tails of standard normal, but no skew visible -png("qq_resid.png") -qqnorm(pooled_residuals,main="QQ pooled residuals") -dev.off() - - -cat(paste("SD of pooled residuals:",sd(pooled_residuals),"\n")) - diff --git a/original/gr_m_var.png b/original/gr_m_var.png deleted file mode 100755 index 78e4df6..0000000 Binary files a/original/gr_m_var.png and /dev/null differ diff --git a/original/loael_in_drei_formaten.R b/original/loael_in_drei_formaten.R deleted file mode 100755 index 6d6ee47..0000000 Binary files a/original/loael_in_drei_formaten.R and /dev/null differ diff --git a/original/loael_in_drei_formaten_corrected_smiles.R b/original/loael_in_drei_formaten_corrected_smiles.R deleted file mode 100755 index 2d7f5f9..0000000 Binary files a/original/loael_in_drei_formaten_corrected_smiles.R and /dev/null differ diff --git a/original/qq.png b/original/qq.png deleted file mode 100755 index d8aae52..0000000 Binary files a/original/qq.png and /dev/null differ diff --git a/original/qq_resid.png b/original/qq_resid.png deleted file mode 100755 index c0ad8ce..0000000 Binary files a/original/qq_resid.png and /dev/null differ diff --git a/paper/.gitignore b/paper/.gitignore deleted file mode 100644 index e5f7a48..0000000 --- a/paper/.gitignore +++ /dev/null @@ -1 +0,0 @@ -bak diff --git a/paper/Makefile b/paper/Makefile deleted file mode 100644 index 2e6b333..0000000 --- a/paper/Makefile +++ /dev/null @@ -1,76 +0,0 @@ -# Paper - -loael.pdf: loael.md references.bibtex - pandoc -r markdown+simple_tables+table_captions+yaml_metadata_block -s -S --bibliography=references.bibtex --latex-engine=pdflatex --filter pandoc-crossref --filter pandoc-citeproc -o loael.pdf loael.md - -loael.md: loael.Rmd figures # TODO: add further dependencies - Rscript --vanilla -e "library(knitr); knit('loael.Rmd');" - -loael.docx: loael.md - pandoc --filter pandoc-crossref --filter pandoc-citeproc loael.md -s -o loael.docx - -# Figures - -figures: datasets validations figure/functional-groups.pdf figure/test-prediction.pdf figure/test-correlation.pdf figure/crossvalidation.pdf figure/dataset-variability.pdf - -figure/functional-groups.pdf: data/functional-groups-reduced4R.csv functional-groups.R - Rscript functional-groups.R -figure/dataset-variability.pdf: data/mazzatorta.csv data/swiss.csv dataset-variability.R - Rscript dataset-variability.R - -figure/crossvalidation.pdf: data/combined-cv.csv - Rscript crossvalidation-plots.R - -figure/test-prediction.pdf: data/combined-test-predictions.csv data/median-correlation.csv test-prediction-plot.R - Rscript test-prediction-plot.R - -figure/test-correlation.pdf: data/combined-test-predictions.csv data/median-correlation.csv test-correlation-plot.R - Rscript test-correlation-plot.R - -# Validations - -validations: data/combined-cv.csv data/combined-test-predictions.csv - -data/combined-cv.csv: crossvalidation.rb data/combined.csv - ruby crossvalidation.rb combined.csv - -data/combined-test-predictions.csv: test-validation.rb data/test.csv data/combined.csv - ruby test-validation.rb combined.csv - -# Datasets - -datasets: data/median-correlation.csv data/test.csv data/combined.csv data/mazzatorta.csv data/swiss.csv data/test.json data/combined.json data/mazzatorta.json data/swiss.json - -# Medians for dataset correlation -data/median-correlation.csv: create-median-correlation.rb data/mazzatorta.csv data/swiss.csv - ruby create-median-correlation.rb - -# Test set -data/test.csv: create-test.rb data/mazzatorta.csv data/swiss.csv - ruby create-test.rb - -data/test.json: data/mazzatorta.json - cp data/mazzatorta.json data/test.json - -# Combined training set -data/combined.csv: create-combined.rb data/mazzatorta.csv data/swiss.csv - ruby create-combined.rb - -data/combined.json: data/mazzatorta.json - cp data/mazzatorta.json data/combined.json - -# Datasets with unique smiles -data/mazzatorta.csv: unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv - ruby unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv "mazzatorta" - -data/mazzatorta.json: data/LOAEL_mg_corrected_smiles_mmol.json - cp data/LOAEL_mg_corrected_smiles_mmol.json data/mazzatorta.json - -data/swiss.csv: unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv - ruby unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv "swiss" - -data/swiss.json: data/swissRat_chron_LOAEL_mmol.json - cp data/swissRat_chron_LOAEL_mmol.json data/swiss.json - -clean: - cd data && rm `ls -I "*LOAEL*" -I "*functional*" -I "*SMARTS*"` diff --git a/paper/NestecNestlereportdraft2.txt b/paper/NestecNestlereportdraft2.txt deleted file mode 100644 index 75c71f3..0000000 --- a/paper/NestecNestlereportdraft2.txt +++ /dev/null @@ -1,521 +0,0 @@ -First report: Improving the performance, transparence and application of in silico models applied to risk assessment - -in silico toxicology gmbh -Table of contents - - -Table of contents -D1. Report documenting the work done -Rebuilding the original models -Internal descriptor calculation -lazar refactoring -Exploratory analysis of the Swiss Federal Office of Public Health LOAEL database -Discussions and preprocessing -Missing and invalid SMILES -Duplicates in the datasets -“0” values in measured data -Comparison of new swiss datasets with the old LOAEL dataset -Endpoint selection -CheS-Mapper analysis of LOAEL datasets -Graphical user interface -Docker virtualization -D4. Report documenting the performance of the new model compared to the old one -LOAEL validation results -MOUSE and RAT Carcinogenicity (TD50) validation results -D5. New models implemented in the internal virtual machine including the batch mode -New Graphical User Interface (GUI) -1. Modes -2. Select the endpoints to be predicted -3. Start the prediction -LAZAR Docker Service Environment -Docker images vs. containers -References -________________ -D1. Report documenting the work done -Rebuilding the original models -The lazar framework and its underlying computational chemistry libraries have changed substantially since the delivery of the last virtual machine. For this reason it was necessary to recreate the original models with the current lazar version (spring 2015). Initial focus was the LOAEL model. -It was impossible to reproduce the original results due to a bug in the R code of the original version, affecting the contribution of duplicated structures in the training set and causing slightly too optimistic validation results in the presence of duplicates. Still the new model performs comparable to the old one (Table 1: Model a vs Model b) with the same descriptor values. - - -Internal descriptor calculation -In order to substitute the external descriptor calculation service (Ambit) with internal descriptor calculation the computational chemistry libraries OpenBabel, CDK and JOELib were added to the lazar framework. This required substantial modifications of the framework (e.g. for the internal generation and caching of 3D structures), but ultimately led to a larger number of successfully calculated descriptors (especially 3D descriptors, see Table1, Model c). - - -Model - Dataset - Model - Features - r² - Number of unpredicted compounds(of 439) - a) - LOAEL-mol - original - original - 0.507 - N/A - b) - - - new - original - 0.5 - 20 - c) - - - new - new - 0.506 - 12 - Table1: Leave-one-out validation for the LOAEL model - - -lazar refactoring -While working with the LOAEL models and other datasets we realized that the current lazar version has several scalability and performance problems, especially for large datasets. In order to address these issues we had to revise previous design decisions (e.g. RDF de/serialization, separate webservices for each OpenTox object) and refactor the lazar framework. -This was a major effort, because it required a complete restructuring of the codebase and a rewrite of large parts of the code. Ultimately we were able to -* speedup prediction (and validation) substantially (> 1000 times faster) -* remove system bottlenecks for large datasets -* improve modularization for experiments with similarity and prediction algorithms -* simplify the installation process -* reduce and simplify the codebase to improve maintenance -Despite a major rewrite lazar still follows the same basic read-across principle of searching for similar compounds and using their experimental data for building a local model. At the moment the following algorithm modifications have been made in comparison to the original lazar models: -* Neighbor search is based on MolPrint2D (Bender 2004) instead of Fminer fragments -* Regression predictions are obtained from the weighted average of neighbor activities instead of radial SVM models -This selection can be seen as the simplest algorithms that provide reasonable performance in terms of speed, predictivity and number of predictable compounds. They will serve as a baseline for the investigation of more complex algorithms (e.g. more sophisticated local models). - - -Exploratory analysis of the Swiss Federal Office of Public Health LOAEL database -Discussions and preprocessing - - -The spreadsheet of the swiss data has four tables: Codes, rat_chron, mouse_chron and multigen. -* “Codes” contains descriptions of column names of the following three tables -* “rat_chron” shows rat study data including identifier and measured values -* “mouse_chron” shows mouse study data including identifier and measured values -* “multigen” shows multi-generation rat study data including identifier and measured values - - -Common columns with identifier are “CASNR”, “CAS name”, “SMILES”. -All study tables provide a “function” and chemical “class” for the studies. - - -Missing and invalid SMILES -Unfortunately no identifier is complete across all compound therefore we focused on SMILES. Missing SMILES were generated from other identifiers when available. - - -study type/ table - rat_chron - mouse_chron - multigen - missing SMILES - 35 - 27 - 31 - invalid SMILES - 9 - 6 - 9 - corrected SMILES - 44 - 33 - 40 - Detailed tables: -https://docs.google.com/spreadsheets/d/14P8F-3iX5gr5FbN7oSeuwabUOr_xdDhhr5KwiUX6LXY/edit?usp=sharing - - -Duplicates in the datasets -The swiss data has duplicate compounds for each study type but also across all types. - - -study type/ table - rat_chron - mouse_chron - multigen - all - # studies/ compounds - 578 - 488 - 517 - 1583 - unique structures - 428 - 409 - 402 - 439 - corrected SMILES - 44 - 33 - 40 - 117 - unique added SMILES - 38 - 31 - 35 - 39 - - -This table shows that across the study type mostly the same compound are present. Over all tables 39 compounds have invalid or missing SMILES available but all of them could be corrected or created. - - -“0” values in measured data -Studies with undefined (“0”) or empty entries for “dose value”(endpoint) were removed from the tables. - - -The resulting datasets are still separated by their study type (rat, mouse and multigen). Each table includes the chemical structure as SMILES and all provided “food concentration” and “dose” values. This structure is ideal to continue with analysis and modelling. Initial modelling tests with lazar were successful. - - - - -Comparison of new swiss datasets with the old LOAEL dataset -Endpoint selection -The measured value "LOAEL parental as dose (mg/kg bw per day)" is present in all new study types and selected as main endpoint for the data comparison. - - -The following table shows the overlap of datasets. It lists the number of compounds that are common in both datasets. The diagonal shows the total number of compounds and the number of unique structures. - - - - - LOAEL old - LOAEL rat - LOAEL mouse - LOAEL multigen - LOAEL old - 562 (439) - 162 - 144 - 140 - LOAEL rat - - - 493 (381) - 322 - 321 - LOAEL mouse - - - - - 393 (339) - 292 - LOAEL multigen - - - - - - - 398 (340) - - -Number of unique structures that are only present one dataset: -LOAEL old - LOAEL rat - LOAEL mouse - LOAEL multigen - 269 - 13 - 4 - 8 - - -Unique structures that are not in LOAEL old: - - - LOAEL rat - LOAEL mouse - LOAEL multigen - Not in LOAEL old - 219 - 195 - 200 - The new LOAEL tables have the majority of structures in common. - - -There are many compounds included in more than one dataset. But it is possible to build models with the data even if the applicability domain will be very similar. -Since the old LOAEL data is based on rat data it is probably beneficial to merge them with the swiss rat data. - - -CheS-Mapper analysis of LOAEL datasets - - -CheS-Mapper (Chemical Space Mapping and Visualization in 3D, http://ches-mapper.org/, Gütlein 2012) can be used to analyze the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. CheS-Mapper embeds a dataset into 3D space, such that compounds with similar feature values are close to each other. -We explored the structural and physico-chemical diversity of the different LOAEL datasets in an interactive section together with Elena LoPiparo. The main conclusion was that old and new LOAEL datasets cover a similar chemical space and we recommend to merge them into a single dataset for LOAEL model development. -The following two screenshots visualise the comparison. The datasets are embeded into 3D Space based on structural fragments from three Smart list (OpenBabel FP3, OpenBabel FP4 and OpenBabel MACCS). - - -Blue dots are the swiss datasets, red dots represent the old dataset. - - - - -Blue dots represent the old dataset, red is mouse, green is multigen and yellow is rat. - - -Graphical user interface -In order to adapt to the new lazar framework a new graphical interface had to be written. The new version includes batch predictions, a detailed description can be found section D5. -Docker virtualization -In order to meet requirements of the IT-department new versions are delivered as docker images. Our docker images are now completely self-contained and do not need any external services. Section D5 contains instructions for the installation of IST docker images and some background information. - - -D4. Report documenting the performance of the new model compared to the old one - - -LOAEL validation results - - -The validation results are based on three independent 10 fold crossvalidations. - - - - -model - r² - Root Mean Square Error - Mean Absolute Error - number unpredicted - based on - LOAEL-mmol (Nestle docker 2015) - 0.29/0.292/0.294 - 0.905/0.89/0.895 - 0.687/0.688/0.694 - 227/224/225 (of 567) - 3 x 10 fold cross validations - LOAEL-mmol (Nestle VM 2012) - 0.506 - 0.762 - 0.594 - N/A - LOO cross validation - - -This table indicates that the predictivity of the latest LOAEL models is still lower than the old LOAEL model and the LOAEL models developed at the beginning of the project. Predictivities can be increased substantially by raising similarity thresholds for neighbors, but this comes at the cost of a larger number of unpredicted compounds. We are presently using a very simple (but fast) regression algorithm (weighted neighbor average) and hope to increase the model accuracy with slightly more complex local regression algorithms (e.g. local linear regression). - - -MOUSE and RAT Carcinogenicity (TD50) validation results - - - - -The validation results (2015) are based on three independent 10 fold crossvalidations. - - - - -model - r² - Root Mean Square Error - Mean Absolute Error - number unpredicted - based on - Rat (Nestle docker 2015) - 0.28/0.299/0.23 - 1.188/1.156/1.25 - 0.909/0.898/0.928 - 37/38/33 (of 511) - 3 x 10 fold cross validations - Mouse (Nestle docker 2015) - 0.207/0.232/0.226 - 1.066/1.04/1.045 - 0.779/0.774/0.776 - 31/30/31 (of 402) - 3 x 10 fold cross validations - - -The old mouse and rat carcinogenicity models were validated against a specific testset (which usually leads to overfitting and poorer performance for other predictions). Independent leave-one out crossvalidation experiments with these models showed that the actual r² of these models is lower than 0.1. This indicates that the new models are already much more accurate than the old ones and we hope to increase the predictivity further with better similarity and regression algorithms. - - -D5. New models implemented in the internal virtual machine including the batch mode - - -IST delivered 2 versions of the virtual machine (as docker images) to Nestles IT department. The following two sections contain detailed descriptions of the graphical user interface and of the installation and maintenance of IST docker images. -New Graphical User Interface (GUI) - - -LAZAR comes with a simple GUI (Graphical User Interface) for inputting data and viewing prediction results. It contains two main pages: - - -Start page: - - -1. Modes: -1.1 Single mode - Input a single compound that should be predicted. -1.2 Batch mode - Upload a file with several compounds. - -1. Select a model for the endpoints to be predicted - 1. Inspect details and validation results of a model - - - 3. Start the prediction - - -Result page: - - -1. Single mode: - 1. Overview of the prediction results. - 2. View a list of the neighbor compounds for each selected model. - - -1. Batch mode: - 1. Overview of the prediction results. - 2. Download the prediction results in a CSV file. -1. Modes - - -1.1 -Draw a compound with the JSME Modular Editor from Peter Ertl - - -1.1 -Or insert a SMILES string - - -1.2 -Select and upload a file for batch predictions. Requires a CSV file (select “Export to CSV” in Excel or other Spreadsheet programs) with the type (SMILES or InChI) defined in the first header followed by the compounds in the first column. All other columns are ignored from this file. - - -Example input: - - -SMILES -CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1 -O=C1NC(=O)NC=C1 -O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O -O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 -CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br -C1CCCCC1C2CCCCC2 -C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2 -CCCCCCCCCCCCCO - - -2. Select the endpoints to be predicted - - - - -Choose one or more endpoint models. - - -2.1 - - - - -Detailed model information can be displayed with the Details | Validation button. It contains details about the training dataset, the modelling algorithm and validation results. Models are validated with three independent 10-fold crossvalidations. - - -3. Start the prediction - - - - -The Predict button starts the prediction process. Calculations may take some time, you will be directed to the Results page. - - - - -Result page: - - -The Result page appearance depends on the selected prediction mode. -With “1.1 Single mode” an overview of prediction results will be displayed in a single row: - - - - -The first cell depicts the input structure, the remaining entries display prediction results. -Predictions are shown in molar and weight units. Measured activities will be displayed, if the training dataset contains the query structure. The confidence value indicates the reliability of the prediction. -IMPORTANT: At the time of writing this report confidence values are not working properly for regression models! Please inspect the neighbors (see below) to estimate the reliability of predictions. - - - - -The following table gives an overview of similar (neighbor) compounds that have been used for the prediction: - - - - - - -The table displays the chemical structure, measured activities and the similarity of all neighbor. If the training dataset contains duplicated structures with different measured activities they will be treated as separate neighbors and influence the prediction results accordingly. -Neighbors are sorted by default by descending similarities, other sorting criteria can be selected with a click on the arrows in the table header. -Select one of the tabs at the top to switch to another endpoint. - - -With “1.2 Batch mode” the result page is slightly different: - - - - - - -Results are displayed in a table with prediction results for all submitted compounds. Each row displays the same information as the overview in “1.1 Single mode”. - - -Additionally the table can be downloaded as CSV file (choose “Import CSV” to import into Excel or other Spreadsheet programs). - - - - - - -The resulting file contains the same information as the GUI table. - - -LAZAR Docker Service Environment - - -The LAZAR service comes with his own environment that includes everything needed to run the service without changes to your operating system (OS) . -In order to achieve this we use the Docker environment (www.docker.com) which is a code platform where you can install and manage virtual a OS on your host machine. Docker is the only program that is needed to be installed on the host OS. -The main benefit of running lazar in a docker image is the independence from the host OS and the possibility for versioning the different development stages of our service. - - -Docker manages different stages of an OS and all included programs and services as images. These images can be shared with the external Docker HUB service (https://hub.docker.com) via SSH access to keep them private. - - -We started with Debian 7 as the OS for the LAZAR service followed by an installation of all necessary programs and tools required for the service. The LAZAR service provided is actually separated into the main LAZAR code and the LAZAR-GUI interface. After installation we took a snapshot of the current state of the virtual OS in order to save all installed programs within this Docker image. - - -docker pull gebele/nestec:v7 - - - - -To use this image you have to download the image via the docker platform installed on your host OS and start it by passing some extra flags. - - -docker run -p 8088:8088 -itd gebele/nestec:v7 bash -c "/etc/init.d/supervisor start && /etc/init.d/lazar start" - - --p, allows you to route the internal port 8088 to any of your host ports (in this case also 8088). --itd, tells the docker image to run in detached mode with a console. -gebele/nestec:v7, describes the actual name of the image and a tag (in this case v7 which we use for versioning). --c, tells the interactive image console to run a command. - - -This builds a running Docker container where the LAZAR service is up and running inside. Point your browser to http://localhost:8088/ and you can see the LAZAR-GUI. - - - - - - -Docker images vs. containers - - -To understand the difference of an image and container you can see images as versions of the service and containers as the service program you actually work with. - - -Every run command creates a new container from an image. This behavior can be used to run several instances of the LAZAR service in parallel. For example if you want to run different development stages to compare or if you like to give several users their own instance of the same version to work with, all you have to do is give each container its own port forwarding to the host by adjust the -p flag with different host ports. - - -A running container can be stopped with the docker stop CONTAINER_ID command which is commonly used for stopping an old version before you update and run a new version. If for any reason you want re-run an older LAZAR version you can just start the container again docker start CONTAINER_ID and the LAZAR service gets automatically started again and works like you leaved it the last time. - - -________________ -References -Andreas Bender, Hamse Y. Mussa, and Robert C. Glen. Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naive Bayesian Classifier. J. Chem. Inf. Comput. Sci. 2004, 44, 170-178. - - -Gütlein M, Karwath A, Kramer S. CheS–Mapper–Chemical space mapping and visualization in 3D. J Cheminform. 2012;4:7. doi: 10.1186/1758-2946-4-7. [PubMed] [Cross Ref] \ No newline at end of file diff --git a/paper/create-combined.rb b/paper/create-combined.rb deleted file mode 100644 index ef3c7a2..0000000 --- a/paper/create-combined.rb +++ /dev/null @@ -1,34 +0,0 @@ -require_relative 'include.rb' - -old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv") -new = Dataset.from_csv_file File.join(DATA,"swiss.csv") - -common_compound_ids = (old.compound_ids + new.compound_ids).uniq - -data = [] -common_compound_ids.each do |cid| - c = Compound.find cid - old_values = old.values(c,old.features.first) - new_values = new.values(c,new.features.first) - identical = old_values & new_values - unless identical.empty? - old_values -= identical - new_values -= identical - end - identical.each do |v| - data << [c.smiles,v,"mazzatorta, swiss"] - end - old_values.each do |v| - data << [c.smiles,v,"mazzatorta"] - end - new_values.each do |v| - data << [c.smiles,v,"swiss"] - end -end - -data.sort!{|a,b| a[1] <=> b[1]} - -CSV.open(File.join(DATA,"combined.csv"),"w+") do |csv| - csv << ["SMILES","LOAEL","Dataset"] - data.each{|r| csv << r} -end diff --git a/paper/create-median-correlation.rb b/paper/create-median-correlation.rb deleted file mode 100644 index 9a2f6f5..0000000 --- a/paper/create-median-correlation.rb +++ /dev/null @@ -1,28 +0,0 @@ -require_relative 'include.rb' - -old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv") -new = Dataset.from_csv_file File.join(DATA,"swiss.csv") - -common_compound_ids = (old.compound_ids & new.compound_ids).uniq - -data = [] -common_compound_ids.each do |cid| - c = Compound.find cid - old_values = old.values(c,old.features.first) - new_values = new.values(c,new.features.first) - identical = old_values & new_values - unless identical.empty? - old_values -= identical - new_values -= identical - end - unless old_values.empty? or new_values.empty? - data << [c.smiles,old_values.median,new_values.median] - end -end - -data.sort!{|a,b| a[1] <=> b[1]} - -CSV.open(File.join(DATA,"median-correlation.csv"),"w+") do |csv| - csv << ["SMILES","mazzatorta","swiss"] - data.each{|r| csv << r} -end diff --git a/paper/create-test.rb b/paper/create-test.rb deleted file mode 100644 index c186a11..0000000 --- a/paper/create-test.rb +++ /dev/null @@ -1,34 +0,0 @@ -require_relative "include.rb" - -old = Dataset.from_csv_file File.join(DATA,"mazzatorta.csv") -new = Dataset.from_csv_file File.join(DATA,"swiss.csv") - -common_compound_ids = (old.compound_ids & new.compound_ids).uniq - -data = [] -common_compound_ids.each do |cid| - c = Compound.find cid - old_values = old.values(c,old.features.first) - new_values = new.values(c,new.features.first) - identical = old_values & new_values - unless identical.empty? - old_values -= identical - new_values -= identical - end - identical.each do |v| - data << [c.smiles,v,"mazzatorta, swiss"] - end - old_values.each do |v| - data << [c.smiles,v,"mazzatorta"] - end - new_values.each do |v| - data << [c.smiles,v,"swiss"] - end -end - -data.sort!{|a,b| a[1] <=> b[1]} - -CSV.open(File.join(DATA,"test.csv"),"w+") do |csv| - csv << ["SMILES","LOAEL","Dataset"] - data.each{|r| csv << r} -end diff --git a/paper/crossvalidation-plots.R b/paper/crossvalidation-plots.R deleted file mode 100644 index 7b04984..0000000 --- a/paper/crossvalidation-plots.R +++ /dev/null @@ -1,7 +0,0 @@ -library(ggplot2) - -combined = read.csv("data/combined-cv.csv",header=T) - -p = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=combined,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Combined") + geom_point() + geom_abline(intercept=0.0) + xlim(-2,4.5) + ylim(-2,4.5) - -ggsave(file='figure/crossvalidation.pdf', plot=p) diff --git a/paper/crossvalidation.rb b/paper/crossvalidation.rb deleted file mode 100644 index 1371eb9..0000000 --- a/paper/crossvalidation.rb +++ /dev/null @@ -1,25 +0,0 @@ -require_relative 'include.rb' - -name = File.basename ARGV[0], ".csv" -file = File.join DATA,ARGV[0] -csv_file = File.join(DATA,ARGV[0].sub(/.csv/,'-cv.csv')) -id_file = File.join(DATA,ARGV[0].sub(/.csv/,'-cv.id')) -dataset = Dataset.from_csv_file file -model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression") -#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") -#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average") -cv = RegressionCrossValidation.create model -File.open(id_file,"w+"){|f| f.puts cv.id} - -data = [] -cv.predictions.each do |p| - smi = Compound.find(p[0]).smiles - data << [smi,p[1].median,p[2],p[3]] -end - -data.sort!{|a,b| a[1] <=> b[1]} - -CSV.open(csv_file,"w+") do |csv| - csv << ["SMILES","LOAEL_measured_median","LOAEL_predicted","Confidence"] - data.each{|r| csv << r} -end diff --git a/paper/data/LOAEL_mg_corrected_smiles_mmol.csv b/paper/data/LOAEL_mg_corrected_smiles_mmol.csv deleted file mode 100644 index 921a53b..0000000 --- a/paper/data/LOAEL_mg_corrected_smiles_mmol.csv +++ /dev/null @@ -1,568 +0,0 @@ -SMILES,LOAEL_mmol_kg_bw_day -C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],7.531899781214326 -O1C(=O)C(O)=C(O)C1C(O)CO,17.323010613197102 -C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,1.119409718240544 -c(cccc1)(c1)C(C)C,3.8438632722857955 -O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.1556100397968727 -O=C(OCC)c(c(ccc1)C(=O)OCC)c1,19.95615854702247 -O=C(OC(OC(OC1C)C)C1)C,0.7175892491582392 -Oc(c(ccc1)C)c1C,0.04911414454620167 -Oc(ccc(c1C)C)c1,0.1145996706078039 -O=C(OCC)C=C,2.477130986890983 -c(cccc1)(c1)CC,3.843074459567654 -OCCO,4.027850816139244 -c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,8.919866912731305 -O=C,2.73096831477274 -O=C(O)C=CC(=O)O,9.313172081918696 -OCC(O)CO,74.73899985905678 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-CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,0.004171650398342553 -CCOP(=S)(OCC)SCCSCC,0.0008017375255654054 -O=P(O)(O)CCCl,0.08304843107672291 -CCCSP(=O)(OCC)SCCC,0.011141416681473747 -CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.005603950244305859 -COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.0025868753585247565 -OC(=O)C(N)CCP(C)(=O)O,0.019323475195614302 -OC(=O)CNCP(O)(O)=O,1.7743806406081915 -CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.0897268363577188 -COP(N)(=O)SC,0.002054854991717517 -CC(=CC(=O)OC)OP(=O)(OC)OC,0.001561466365033004 -CCOP(=S)(OCC)SCSCC,0.0006144925612602997 -CCOP(=S)(OCC)SCSC(C)(C)C,0.0002080223110862717 -S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.00813048252144793 -CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.002852364738724816 -CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.019057288509276463 -CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,0.0015395577035464635 -S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.005292207588165698 -CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,0.0054376113486863924 -COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.02836244328456758 -CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,0.010713392485187262 -CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,0.004149212048673449 -O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.2981792578159244 -CC1=CC(=CC(=C1SC)C)OC(=O)NC,0.041276958181115306 -CNC(=O)ON=C(C)SC,0.12329688471926223 -CCCOC(=O)NCCCN(C)C,3.611885866531256 -COC(=O)NC1=NC2=CC=CC=C2N1,0.3922867840256219 -CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,0.051618595485714625 -CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984 -N(C(=S)SSC(N(C)C)=S)(C)C,0.04990997903448147 -C1=NNC(=N1)N,0.059467202410657664 -CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.17563456769307506 -C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,0.0008571117562305596 -O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.022530984690614337 -N(C(=S)NC1)C1,0.012235931468603481 -C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,0.06559798797851273 -CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,0.07537743365466734 -C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.35125671098854394 -CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,10.50761860949369 -CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,0.015081279803436631 -CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,0.13990757146198934 -C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.03679735812631385 -CC1=NC=C(N1C)[N+](=O)[O-],0.10628650675790867 -CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,0.07234386441112595 -CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0011109849279118543 -COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,0.08959030532555236 -CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,1.531109972815908 -COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.006342219438128827 -CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,0.33750750616693714 -C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.09163218547527233 -CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.023460058312320942 -C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.056422615793681234 -CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0027774623197796356 -COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.001616797099077973 -C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.027507493728979118 -C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.013753746864489559 -CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,0.058364575374860554 -C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],1.159340984210935 -c(cccc1)(c1)C=C,3.8406469492973154 diff --git a/paper/data/LOAEL_mg_corrected_smiles_mmol.json b/paper/data/LOAEL_mg_corrected_smiles_mmol.json deleted file mode 100644 index 10b52ac..0000000 --- a/paper/data/LOAEL_mg_corrected_smiles_mmol.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/paper/data/SMARTS_InteLigand.txt b/paper/data/SMARTS_InteLigand.txt deleted file mode 100644 index 23bc6e2..0000000 --- a/paper/data/SMARTS_InteLigand.txt +++ /dev/null @@ -1,983 +0,0 @@ -# -# SMARTS Patterns for Functional Group Classification -# -# written by Christian Laggner -# Copyright 2005 Inte:Ligand Software-Entwicklungs und Consulting GmbH -# -# Released under the Lesser General Public License (LGPL license) -# see http://www.gnu.org/copyleft/lesser.html -# Modified from Version 221105 -##################################################################################################### - -# General Stuff: -# These patters were written in an attempt to represent the classification of organic compounds -# from the viewpoint of an organic chemist. -# They are often very restrictive. This may be generally a good thing, but it also takes some time -# for filtering/indexing large compound sets. -# For filtering undesired groups (in druglike compounds) one will want to have more general patterns -# (e.g. you don't want *any* halide of *any* acid, *neither* aldehyde *nor* formyl esters and amides, ...). -# - -# Part I: Carbon -# ============== - - -# I.1: Carbon-Carbon Bonds -# ------------------------ - -# I.1.1 Alkanes: - -Primary_carbon: [CX4H3][#6] - -Secondary_carbon: [CX4H2]([#6])[#6] - -Tertiary_carbon: [CX4H1]([#6])([#6])[#6] - -Quaternary_carbon: [CX4]([#6])([#6])([#6])[#6] - - -# I.1.2 C-C double and Triple Bonds - -Alkene: [CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] -# sp2 C may be substituted only by C or H - -# does not hit ketenes and allenes, nor enamines, enols and the like - -Alkyne: [CX2]#[CX2] -# non-carbon substituents (e.g. alkynol ethers) are rather rare, thus no further discrimination - -Allene: [CX3]=[CX2]=[CX3] - - -# I.2: One Carbon-Hetero Bond -# --------------------------- - - -# I.2.1 Alkyl Halogenides - -Alkylchloride: [ClX1][CX4] -# will also hit chloromethylethers and the like, but no chloroalkenes, -alkynes or -aromats -# a more restrictive version can be obtained by modifying the Alcohol string. - -Alkylfluoride: [FX1][CX4] - -Alkylbromide: [BrX1][CX4] - -Alkyliodide: [IX1][CX4] - - -# I.2.2 Alcohols and Ethers - -Alcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])] -# nonspecific definition, no acetals, aminals, and the like - -Primary_alcohol: [OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])] - -Secondary_alcohol: [OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])] - -Tertiary_alcohol: [OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])] - -Dialkylether: [OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] -# no acetals and the like; no enolethers - -Dialkylthioether: [SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] -# no acetals and the like; no enolethers - -Alkylarylether: [OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] -# no acetals and the like; no enolethers - -Diarylether: [c][OX2][c] - -Alkylarylthioether: [SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] - -Diarylthioether: [c][SX2][c] - -Oxonium: [O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])] -# can't be aromatic, thus O and not #8 - -# I.2.3 Amines - -Amine: [NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])] -# hits all amines (prim/sec/tert/quart), including ammonium salts, also enamines, but not amides, imides, aminals, ... - -# the following amines include also the protonated forms - -Primary_aliph_amine: [NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] - -Secondary_aliph_amine: [NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] - -Tertiary_aliph_amine: [NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] - -Quaternary_aliph_ammonium: [NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] - -Primary_arom_amine: [NX3H2+0,NX4H3+]c - -Secondary_arom_amine: [NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] - -Tertiary_arom_amine: [NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] - -Quaternary_arom_ammonium: [NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] - -Secondary_mixed_amine: [NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])] - -Tertiary_mixed_amine: [NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])] - -Quaternary_mixed_ammonium: [NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])] - -Ammonium: [N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])] -# only C and H substituents allowed. Quaternary or protonated amines -# NX4+ or Nv4+ is not recognized by Daylight's depictmatch if less than four C are present - - -# I.2.4 Others - -Alkylthiol: [SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])] - -Dialkylthioether: [SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])] - -Alkylarylthioether: [SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])] - -Disulfide: [SX2D2][SX2D2] - -1,2-Aminoalcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])] -# does not hit alpha-amino acids, enaminoalcohols, 1,2-aminoacetals, o-aminophenols, etc. - -1,2-Diol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H] -# does not hit alpha-hydroxy acids, enolalcohols, 1,2-hydroxyacetals, 1,2-diphenols, etc. - -1,1-Diol: [OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H] - -Hydroperoxide: [OX2H][OX2] -#does not neccessarily have to be connected to a carbon atom, includes also hydrotrioxides - -Peroxo: [OX2D2][OX2D2] - -Organolithium_compounds: [LiX1][#6,#14] - -Organomagnesium_compounds: [MgX2][#6,#14] -# not restricted to Grignard compounds, also dialkyl Mg - -Organometallic_compounds: [!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-] -# very general, includes all metals covalently bound to carbon - - -# I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives) -# ---------------------------- - -# I.3.1 Double Bond to Hetero - -Aldehyde: [$([CX3H][#6]),$([CX3H2])]=[OX1] -# hits aldehydes including formaldehyde - -Ketone: [#6][CX3](=[OX1])[#6] -# does not include oxo-groups connected to a (hetero-) aromatic ring - -Thioaldehyde: [$([CX3H][#6]),$([CX3H2])]=[SX1] - -Thioketone: [#6][CX3](=[SX1])[#6] -# does not include thioxo-groups connected to a (hetero-) aromatic ring - -Imine: [NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])] -# nitrogen is not part of an amidelike strukture, nor of an aromatic ring, but can be part of an aminal or similar - -Immonium: [NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])] - -Oxime: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H] - -Oximether: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])] -# ether, not ester or amide; does not hit isoxazole - - -# I.3.2. Two Single Bonds to Hetero - -Acetal: [OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] -# does not hit hydroxy-methylesters, ketenacetals, hemiacetals, orthoesters, etc. - -Hemiacetal: [OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] - -Aminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] -# Ns are not part of an amide or similar. v3 ist to exclude nitro and similar groups - -Hemiaminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H] - -Thioacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])] - -Thiohemiacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H] - -Halogen_acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] -# hits chloromethylenethers and other reactive alkylating agents - -Acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] -# includes all of the above and other combinations (S-C-N, hydrates, ...), but still no aminomethylenesters and similar - -Halogenmethylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] -# also reactive alkylating agents. Acid does not have to be carboxylic acid, also S- and P-based acids allowed - -NOS_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] -# Same as above, but N,O or S instead of halogen. Ester/amide allowed only on one side - -Hetero_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] -# Combination of the last two patterns - -Cyanhydrine: [NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H] - - -# I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar) - -Chloroalkene: [ClX1][CX3]=[CX3] - -Fluoroalkene: [FX1][CX3]=[CX3] - -Bromoalkene: [BrX1][CX3]=[CX3] - -Iodoalkene: [IX1][CX3]=[CX3] - -Enol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3] -# no phenols - -Endiol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H] -# no 1,2-diphenols, ketenacetals, ... - -Enolether: [OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3] -# finds also endiodiethers, but not enolesters, no aromats - -Enolester: [OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])] - - -Enamine: [NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3] -# does not hit amines attached to aromatic rings, nor may the nitrogen be aromatic - -Thioenol: [SX2H][CX3;$([H1]),$(C[#6])]=[CX3] - -Thioenolether: [SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3] - - -# I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives) -# ------------------------------ - -Acylchloride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1] - -Acylfluoride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1] - -Acylbromide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1] - -Acyliodide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1] - -Acylhalide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1] -# all of the above - - -# The following contains all simple carboxylic combinations of O, N, S, & Hal - -# - acids, esters, amides, ... as well as a few extra cases (anhydride, hydrazide...) -# Cyclic structures (including aromats) like lactones, lactames, ... got their own -# definitions. Structures where both heteroatoms are part of an aromatic ring -# (oxazoles, imidazoles, ...) were excluded. - -Carboxylic_acid: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])] -# includes carboxylate anions - -Carboxylic_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])] -# does not hit anhydrides or lactones - -Lactone: [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])] -# may also be aromatic - -Carboxylic_anhydride: [CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1]) -# anhydride formed by two carboxylic acids, no mixed anhydrides (e.g. between carboxylic acid and sulfuric acid); may be part of a ring, even aromatic - -Carboxylic_acid_derivative: [$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6] -# includes most of the structures of I.4 and many more, also 1,3-heteroaromatics such as isoxazole - -Carbothioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])] -# hits both tautomeric forms, as well as anions - -Carbothioic_S_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])] - -Carbothioic_S_lactone: [#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])] -# may also be aromatic - -Carbothioic_O_ester: [CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])] - -Carbothioic_O_lactone: [#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])] - -Carbothioic_halide: [CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1] - -Carbodithioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])] - -Carbodithioic_ester: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])] - -Carbodithiolactone: [#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])] - - -Amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -# does not hit lactames - -Primary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2] - -Secondary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])] - -Tertiary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])] - -Lactam: [#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -# cyclic amides, may also be aromatic - -Alkyl_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) -# may be part of a ring, even aromatic. only C allowed at central N. May also be triacyl amide - -N_hetero_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) -# everything else than H or C at central N - -Imide_acidic: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1]) -# can be deprotonated - -Thioamide: [$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -# does not hit thiolactames - -Thiolactam: [#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -# cyclic thioamides, may also be aromatic - - -Oximester: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])] -# may also be part of a ring / aromatic - -Amidine: [NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])] -# only basic amidines, not as part of aromatic ring (e.g. imidazole) - -Hydroxamic_acid: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])] - -Hydroxamic_acid_ester: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])] -# does not hit anhydrides of carboxylic acids withs hydroxamic acids - - -Imidoacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] -# not cyclic - -Imidoacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] -# the enamide-form of lactames. may be aromatic like 2-hydroxypyridine - -Imidoester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] -# esters of the above structures. no anhydrides. - -Imidolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] -# no oxazoles and similar - -Imidothioacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] -# not cyclic - -Imidothioacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] -# the enamide-form of thiolactames. may be aromatic like 2-thiopyridine - -Imidothioester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] -# thioesters of the above structures. no anhydrides. - -Imidothiolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] -# no thioxazoles and similar - -Amidine: [#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])] -# only basic amidines, not substituted by carbonyl or thiocarbonyl, not as part of a ring - -Imidolactam: [#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])] -# one of the two C~N bonds is part of a ring (may be aromatic), but not both - thus no imidazole - -Imidoylhalide: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] -# not cyclic - -Imidoylhalide_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] -# may also be aromatic - -# may be ring, aromatic, substituted with carbonyls, hetero, ... -# (everything else would get too complicated) - -Amidrazone: [$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])] -# hits both tautomers. as above, it may be ring, aromatic, substituted with carbonyls, hetero, ... - - -Alpha_aminoacid: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-] -# N may be alkylated, but not part of an amide (as in peptides), ionic forms are included -# includes also non-natural aminoacids with double-bonded or two aliph./arom. substituents at alpha-C -# N may not be aromatic as in 1H-pyrrole-2-carboxylic acid - -Alpha_hydroxyacid: [OX2H][C][CX3](=[OX1])[OX2H,OX1-] - -Peptide_middle: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] -# finds peptidic structures which are neither C- nor N-terminal. Both neighbours must be amino-acids/peptides - -Peptide_C_term: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-] -# finds C-terminal amino acids - -Peptide_N_term: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] -# finds N-terminal amino acids. As above, N may be substituted, but not part of an amide-bond. - - -Carboxylic_orthoester: [#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6] -# hits also anhydride like struktures (e. g. HC(OMe)2-OC=O residues) - -Ketene: [CX3]=[CX2]=[OX1] - -Ketenacetal: [#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3] -# includes aminals, silylacetals, ketenesters, etc. C=C DB is not aromatic, everything else may be - -Nitrile: [NX1]#[CX2] -# includes cyanhydrines - -Isonitrile: [CX1-]#[NX2+] - - -Vinylogous_carbonyl_or_carboxyl_derivative: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I] -# may be part of a ring, even aromatic - -Vinylogous_acid: [#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])] - -Vinylogous_ester: [#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])] - -Vinylogous_amide: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Vinylogous_halide: [#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1] - - - -# I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives) -# ----------------------------- - -Carbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])] -# may be part of a ring, even aromatic - -Carbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1] - -Carbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])] -# unstable - -Carbonic_acid_derivatives: [!#6][#6X3](=[!#6])[!#6] - - -Thiocarbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])] -# may be part of a ring, even aromatic - -Thiocarbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1] - -Thiocarbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])] - - -Urea:[#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])] -# no check whether part of imide, biuret, etc. Aromatic structures are only hit if -# both N share no double bonds, like in the dioxo-form of uracil - -Thiourea: [#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])] - -Isourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])] -# O may be substituted. no check whether further amide-like bonds are present. Aromatic -# structures are only hit if single bonded N shares no additional double bond, like in -# the 1-hydroxy-3-oxo form of uracil - -Isothiourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])] - -Guanidine: [N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+] -# also hits guanidinium salts. v3 and v4 to avoid nitroamidines - -Carbaminic_acid: [NX3]C(=[OX1])[O;X2H,X1-] -# quite unstable, unlikely to be found. Also hits salts - -Urethan: [#7X3][#6](=[OX1])[#8X2][#6] -# also hits when part of a ring, no check whether the last C is part of carbonyl - -Biuret: [#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3] - -Semicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] - -Carbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1] - -Semicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] - -Carbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1] - -Thiosemicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] - -Thiocarbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1] - -Thiosemicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] - -Thiocarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1] - - -Isocyanate: [NX2]=[CX2]=[OX1] - -Cyanate: [OX2][CX2]#[NX1] - -Isothiocyanate: [NX2]=[CX2]=[SX1] - -Thiocyanate: [SX2][CX2]#[NX1] - -Carbodiimide: [NX2]=[CX2]=[NX2] - -Orthocarbonic_derivatives: [CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I] -# halogen allowed just once, to avoid mapping to -OCF3 and similar groups (much more -# stable as for example C(OCH3)4) - - -# I.6 Aromatics -# ------------- - -# I know that this classification is not very logical, arylamines are found under I.2 ... - -Phenol: [OX2H][c] - -1,2-Diphenol: [OX2H][c][c][OX2H] - -Arylchloride: [Cl][c] - -Arylfluoride: [F][c] - -Arylbromide: [Br][c] - -Aryliodide: [I][c] - -Arylthiol: [SX2H][c] - -Iminoarene: [c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])] -# N may be substituted with H or C, but not carbonyl or similar -# aromatic atom is always C, not S or P (these are not planar when substituted) - -Oxoarene: [c]=[OX1] - -Thioarene: [c]=[SX1] - -Hetero_N_basic_H: [nX3H1+0] -# as in pyrole. uncharged to exclude pyridinium ions - -Hetero_N_basic_no_H: [nX3H0+0] -# as in N-methylpyrole. uncharged to exclude pyridinium ions - -Hetero_N_nonbasic: [nX2,nX3+] -# as in pyridine, pyridinium - -Hetero_O: [o] - -Hetero_S: [sX2] -# X2 because Daylight's depictmatch falsely describes C1=CS(=O)C=C1 as aromatic -# (is not planar because of lonepair at S) - -Heteroaromatic: [a;!c] - - -# Part II: N, S, P, Si, B -# ======================= - - -# II.1 Nitrogen -# ------------- - -Nitrite: [NX2](=[OX1])[O;$([X2]),$([X1-])] -# hits nitrous acid, its anion, esters, and other O-substituted derivatives - -Thionitrite: [SX2][NX2]=[OX1] - -Nitrate: [$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] -# hits nitric acid, its anion, esters, and other O-substituted derivatives - -Nitro: [$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8] -# hits nitro groups attached to C,N, ... but not nitrates - -Nitroso: [NX2](=[OX1])[!#7;!#8] -# no nitrites, no nitrosamines - -Azide: [NX1]~[NX2]~[NX2,NX1] -# hits both mesomeric forms, also anion - -Acylazide: [CX3](=[OX1])[NX2]~[NX2]~[NX1] - -Diazo: [$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] - -Diazonium: [#6][NX2+]#[NX1] - -Nitrosamine: [#7;!$(N*=O)][NX2]=[OX1] - -Nitrosamide: [NX2](=[OX1])N-*=O -# includes nitrososulfonamides - -N-Oxide: [$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] -# Hits both forms. Won't hit azoxy, nitro, nitroso, or nitrate. - - -Hydrazine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])] -# no hydrazides - -Hydrazone: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6] - -Hydroxylamine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])] -# no discrimination between O-, N-, and O,N-substitution - - -# II.2 Sulfur -# ----------- - -Sulfon: [$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])] -# can't be aromatic, thus S and not #16 - -Sulfoxide: [$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])] - -Sulfonium: [S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])] -# can't be aromatic, thus S and not #16 - -Sulfuric_acid: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] -# includes anions - -Sulfuric_monoester: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] - -Sulfuric_diester: [SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] - -Sulfuric_monoamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] - -Sulfuric_diamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Sulfuric_esteramide: [SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] - -Sulfuric_derivative: [SX4D4](=[!#6])(=[!#6])([!#6])[!#6] -# everything else (would not be a "true" derivative of sulfuric acid, if one of the substituents were less electronegative -# than sulfur, but this should be very very rare, anyway) - - - -#### sulfurous acid and derivatives missing!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - - - - -Sulfonic_acid: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])] - -Sulfonamide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Sulfonic_ester: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])] - -Sulfonic_halide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1] - -Sulfonic_derivative: [SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6] -# includes all of the above and many more -# for comparison: this is what "all sulfonic derivatives but not the ones above" would look like: -# [$([SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6;!O])[!#6]),$([SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[!$([FX1,ClX1,BrX1,IX1]);!$([#6]);!$([OX2H]);!$([OX1-]);!$([OX2][#6;!$(C=[O,N,S])]);!$([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])])] - - -Sulfinic_acid: [SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])] - -Sulfinic_amide: [SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Sulfinic_ester: [SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] - -Sulfinic_halide: [SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1] - -Sulfinic_derivative: [SX3;$([H1]),$([H0][#6])](=[!#6])[!#6] - -Sulfenic_acid: [SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])] - -Sulfenic_amide: [SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Sulfenic_ester: [SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])] - -Sulfenic_halide: [SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1] - -Sulfenic_derivative: [SX2;$([H1]),$([H0][#6])][!#6] - - -# II.3 Phosphorous -# ---------------- - -Phosphine: [PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])] -# similar to amine, but less restrictive: includes also amide- and aminal-analogues - -Phosphine_oxide: [PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])] - -Phosphonium: [P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])] -# similar to Ammonium - -Phosphorylen: [PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])] - - -# conventions for the following acids and derivatives: -# acids find protonated and deprotonated acids -# esters do not find mixed anhydrides ( ...P-O-C(=O)) -# derivatives: subtituents which go in place of the OH and =O are not H or C (may also be O, -# thus including acids and esters) - -Phosphonic_acid: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] -# includes anions - -Phosphonic_monoester: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] - -Phosphonic_diester: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] - -Phosphonic_monoamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphonic_diamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphonic_esteramide: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphonic_acid_derivative: [PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6] -# all of the above and much more - - -Phosphoric_acid: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] -# includes anions - -Phosphoric_monoester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] - -Phosphoric_diester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] - -Phosphoric_triester: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] - -Phosphoric_monoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphoric_diamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphoric_triamide: [PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphoric_monoestermonoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphoric_diestermonoamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphoric_monoesterdiamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphoric_acid_derivative: [PX4D4](=[!#6])([!#6])([!#6])[!#6] - - -Phosphinic_acid: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])] - -Phosphinic_ester: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] - -Phosphinic_amide: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphinic_acid_derivative: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6] - - -Phosphonous_acid: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] - -Phosphonous_monoester: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] - -Phosphonous_diester: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] - -Phosphonous_monoamide: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphonous_diamide: [PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphonous_esteramide: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphonous_derivatives: [PX3;$([D2]),$([D3][#6])]([!#6])[!#6] - - -Phosphinous_acid: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])] - -Phosphinous_ester: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])] - -Phosphinous_amide: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] - -Phosphinous_derivatives: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6] - - -# II.4 Silicon -# ------------ - -Quart_silane: [SiX4]([#6])([#6])([#6])[#6] -# four C-substituents. non-reactive, non-toxic, in experimental phase for drug development - -Non-quart_silane: [SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])] -# has 1-4 hydride(s), reactive. Daylight's depictmatch does not add hydrogens automatically to -# the free positions at Si, thus Hs had to be added implicitly - -Silylmonohalide: [SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6] -# reagents for inserting protection groups - -Het_trialkylsilane: [SiX4]([!#6])([#6])([#6])[#6] -# mostly acid-labile protection groups such as trimethylsilyl-ethers - -Dihet_dialkylsilane: [SiX4]([!#6])([!#6])([#6])[#6] - -Trihet_alkylsilane: [SiX4]([!#6])([!#6])([!#6])[#6] - -Silicic_acid_derivative: [SiX4]([!#6])([!#6])([!#6])[!#6] -# four substituent which are neither C nor H - - -# II.5 Boron -# ---------- - -Trialkylborane: [BX3]([#6])([#6])[#6] -# also carbonyls allowed - -Boric_acid_derivatives: [BX3]([!#6])([!#6])[!#6] -# includes acids, esters, amides, ... H-substituent at B is very rare. - -Boronic_acid_derivative: [BX3]([!#6])([!#6])[!#6] -# # includes acids, esters, amides, ... - -Borohydride: [BH1,BH2,BH3,BH4] -# at least one H attached to B - -Quaternary_boron: [BX4] -# mostly borates (negative charge), in complex with Lewis-base - - - -# Part III: Some Special Patterns -# =============================== - - -# III.1 Chains -# ------------ - -# some simple chains - - - -# III.2 Rings -# ----------- - -Aromatic: a - -Heterocyclic: [!#6;!R0] -# may be aromatic or not - -Epoxide: [OX2r3]1[#6r3][#6r3]1 -# toxic/reactive. may be annelated to aromat, but must not be aromatic itself (oxirane-2,3-dione) - -NH_aziridine: [NX3H1r3]1[#6r3][#6r3]1 -# toxic/reactive according to Maybridge's garbage filter - -Spiro: [D4R;$(*(@*)(@*)(@*)@*)] -# at least two different rings can be found which are sharing just one atom. -# these two rings can be connected by a third ring, so it matches also some -# bridged systems, like morphine - -Annelated_rings: [R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])] -# two different rings sharing exactly two atoms - -Bridged_rings: [R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])] -# part of two or more rings, not spiro, not annelated -> finds bridgehead atoms, -# but only if they are not annelated at the same time - otherwise impossible (?) -# to distinguish from non-bridgehead annelated atoms - -# some basic ring-patterns (just size, no other information): - - - - - -# III.3 Sugars and Nucleosides/Nucleotides, Steroids -# -------------------------------------------------- - -# because of the large variety of sugar derivatives, different patterns can be applied. -# The choice of patterns and their combinations will depend on the contents of the database -# e.g. natural products, nucleoside analoges with modified sugars, ... as well as on the -# desired restriction - - -Sugar_pattern_1: [OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)] -# 5 or 6-membered ring containing one O and at least one (r5) or two (r6) oxygen-substituents. - -Sugar_pattern_2: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] -# 5 or 6-membered ring containing one O and an acetal-like bond at postion 2. - -Sugar_pattern_combi: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)] -# combination of the two above - -Sugar_pattern_2_reducing: [OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)] -# 5 or 6-membered cyclic hemi-acetal - -Sugar_pattern_2_alpha: [OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] -# 5 or 6-membered cyclic hemi-acetal - -Sugar_pattern_2_beta: [OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] -# 5 or 6-membered cyclic hemi-acetal - -##Poly_sugar_1: ([OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)].[OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)]) -# pattern1 occours more than once (in same molecule, but moieties don't have to be adjacent!) - -##Poly_sugar_2: ([OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)].[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]) -# pattern2 occours more than once (in same molecule, but moieties don't have to be adjacent!) - - -# III.4 Everything else... -# ------------------------ - -Conjugated_double_bond: *=*[*]=,#,:[*] - -Conjugated_tripple_bond: *#*[*]=,#,:[*] - -Cis_double_bond: */[D2]=[D2]\* -# only one single-bonded substituent on each DB-atom. no aromats. -# only found when character of DB is explicitely stated. - -Trans_double_bond: */[D2]=[D2]/* -# analog - -Mixed_anhydrides: [$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))] -# should hits all combinations of two acids - -Halogen_on_hetero: [FX1,ClX1,BrX1,IX1][!#6] - -Halogen_multi_subst: [F,Cl,Br,I;!$([X1]);!$([X0-])] -# Halogen which is not mono-substituted nor an anion, e.g. chlorate. -# Most of these cases should be also filtered by Halogen_on_hetero. - -Trifluoromethyl: [FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1]) -# C with three F attached, connected to anything which is not another halogen - -C_ONS_bond: [#6]~[#7,#8,#16] -# probably all drug-like molecules have at least one O, N, or S connected to a C -> nice filter - -## Mixture: (*).(*) -# two or more seperate parts, may also be salt -# component-level grouping is not yet supported in Open Babel Version 2.0 - - -Charged: [!+0] - -Anion: [-1,-2,-3,-4,-5,-6,-7] - -Kation: [+1,+2,+3,+4,+5,+6,+7] - -Salt: ([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7]) -# two or more seperate components with opposite charges - -##Zwitterion: ([-1,-2,-3,-4,-5,-6,-7].[+1,+2,+3,+4,+5,+6,+7]) -# both negative and positive charges somewhere within the same molecule. - -1,3-Tautomerizable: [$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)] -# 1,3 migration of H allowed. Includes keto/enol and amide/enamide. -# Aromatic rings must stay aromatic - no keto form of phenol - -1,5-Tautomerizable: [$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)] - -Rotatable_bond: [!$(*#*)&!D1]-!@[!$(*#*)&!D1] -# taken from http://www.daylight.com/support/contrib/smarts/content.html - -Michael_acceptor: [CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])] -# the classical case: C=C near carbonyl, nitrile, nitro, or similar -# Oxo-heteroaromats and similar are not included. - -Dicarbodiazene: [CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1]) -# Michael-like acceptor, see Mitsunobu reaction - -# H-Bond_donor: - -# H-Bond_acceptor: - -# Pos_ionizable: - -# Neg_ionizable: - -# Unlikely_ions: -# O+,N-,C+,C-, ... - -CH-acidic: [$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)] -# C-H alpha to carbony, nitro or similar, C is not double-bonded, only C, H, S,P=O and nitro substituents allowed. -# pentadiene is included. acids, their salts, prim./sec. amides, and imides are excluded. -# hits also CH-acidic_strong - -CH-acidic_strong: [CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])] -# same as above (without pentadiene), but carbonyl or similar on two or three sides - -Chiral_center_specified: [$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)] -# Hits atoms with tetrahedral chirality, if chiral center is specified in the SMILES string -# depictmach does not find oxonium, sulfonium, or sulfoxides! - -# Chiral_center_unspecified: [$([*@?](~*)(~*)(*)*),$([*@?H](*)(*)*),$([*@?](~*)(*)*),$([*@?H](~*)~*)] -# Hits atoms with tetrahedral chirality, if chiral center is not specified in the SMILES string -# "@?" (unspecified chirality) is not yet supported in Open Babel Version 2.0 - \ No newline at end of file diff --git a/paper/data/combined-cv.csv b/paper/data/combined-cv.csv deleted file mode 100644 index 2580c65..0000000 --- a/paper/data/combined-cv.csv +++ /dev/null @@ -1,611 +0,0 @@ -SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0014217916687719956,0.625 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.0001587477178668401,1 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.04039140999987793,1 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.08977793614314428,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.04000084704078676,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.009910722310745159,1 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0005224234415371455,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.0005384644065654204,1 -CCSCCSP(=S)(OCC)OCC,0.00036443,0.006233858540698859,1 -CNC(=O)ON=CC(SC)(C)C,0.00052559,0.05805779146225434,1 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.05832930214305769,1 -CCSCSP(=S)(OCC)OCC,0.00061449,0.007716928799813758,1 -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.3799815501764376,1 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.00016700665525466173,1 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.02752109983722906,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.00247290260720047,1 -CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0014369137370621636,0.29411764705882354 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0007733528564531065,1 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.01619438260186883,1 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.05426226245421785,1 -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.004053552091012384,1 -COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.001410024949111601,1 -COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546,3.1331064141875815e-07,1 -CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.0065856632954417816,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.05381719211850363,1 -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.08654260376109986,1 -CCSCCSP(=O)(OC)OC,0.0015199,0.00042053954639224394,1 -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.006213745906115917,1 -COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.039588418686221594,1 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.039588418686221594,1 -OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.001735715,0.006557666639506565,1 -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.003633484528628705,1 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00025303845144781573,1 -CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0007903705297926457,1 -COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.00194425,0.010184505133162363,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.013914573195154706,1 -CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.004431831133245175,1 -COP(=O)(SC)N,0.0020549,0.09818424679489751,1 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.03253132307990967,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.008175538247350476,1 -CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,0.004055763827174695,1 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.0601529476116163,1 -S=C1NCCN1,0.0024472,0.041755420052028765,1 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.033983464062953286,1 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.009771468645121684,1 -C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.1145667765313244,1 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.04888782413443478,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.013430815372021808,1 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.1685437548710639,1 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.010426251652927062,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.058476389629858634,1 -CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.11023459880183308,1 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.01713898712891646,1 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.039342418370271574,1 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.033332702218770514,1 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.08634291125315696,1 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.019405309307557204,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.0031135814710462704,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.04223007390579923,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.01958853478563087,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.02074326771226632,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0061436461292879024,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.013469860785889567,1 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.011106715359497846,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.11627200128566742,1 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.010953466133400258,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.05972708746699038,1 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.012522305207467386,1 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.007973629201212893,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.039168011757639176,1 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b/paper/data/combined-test-predictions.csv deleted file mode 100644 index bcaa321..0000000 --- a/paper/data/combined-test-predictions.csv +++ /dev/null @@ -1,148 +0,0 @@ -SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.039022538851494495,1,combined-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.03948339076478926,1,combined-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.008473186895938114,1,combined-prediction -CCSCSP(=S)(OCC)OCC,0.00061449,0.004623522683397091,1,combined-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.0031944720357688604,1,combined-prediction -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.0038098395044751563,1,combined-prediction -COP(=O)(SC)N,0.0020549,0.09818424679489751,1,combined-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.00988572562602097,1,combined-prediction 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a/paper/data/combined-test-predictions.id +++ /dev/null @@ -1 +0,0 @@ -56d468182b72ed5b57000004 diff --git a/paper/data/combined.csv b/paper/data/combined.csv deleted file mode 100644 index b788ab5..0000000 --- a/paper/data/combined.csv +++ /dev/null @@ -1,999 +0,0 @@ -SMILES,LOAEL,Dataset -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,mazzatorta -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.4215e-05,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00013126,mazzatorta -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013497,swiss -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta -CCSCCSP(=S)(OCC)OCC,0.00014577,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,swiss -CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00026253,mazzatorta 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-ClCCl,0.61908,mazzatorta -O=Cc1ccco1,0.62445,"mazzatorta, swiss" -CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,mazzatorta -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,swiss -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,swiss -ClC(C(Cl)Cl)Cl,0.64343,mazzatorta -COC(=O)c1ccc(cc1)C(=O)OC,0.64372,mazzatorta -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,mazzatorta -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,swiss -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta -CCCOC(=O)NCCCN(C)C.Cl,0.66747,swiss -CCCCOCC(OCC(O)C)C,0.67269,mazzatorta -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.70474,swiss -CC1OC(C)OC(C1)OC(=O)C,0.71759,mazzatorta -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,mazzatorta -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,mazzatorta -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,swiss -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,swiss -Clc1ccc(c(n1)C(=O)O)Cl,0.78125,swiss -Clc1ccc(c(n1)C(=O)O)Cl,0.78125,swiss -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,"mazzatorta, swiss" -ClCC[N+](C)(C)C.[Cl-],0.79079,swiss -ClC(Br)Cl,0.79351,mazzatorta -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,swiss -OC(C(Cl)(Cl)Cl)O,0.81619,mazzatorta -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,swiss -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,mazzatorta -CCOC(=O)C1OC1(C)c1ccccc1,0.84854,mazzatorta -ClCC[N+](C)(C)C.[Cl-],0.86038,swiss -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.86113,mazzatorta -OCCn1c(C)ncc1[N+](=O)[O-],0.8764,mazzatorta -ClCCP(=O)(O)O,0.90661,swiss -COP(=O)OC,0.90869,mazzatorta -Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss -OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,mazzatorta -O=N(=O)c1cccc2c1cccc2,0.95283,mazzatorta -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta, swiss" -Oc1cccc2c1nccc2,0.98513,mazzatorta -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,mazzatorta -Oc1noc(c1)C,0.99911,swiss -CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,1.01,mazzatorta -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss -ClCCP(=O)(O)O,1.0381,mazzatorta -ClCC[N+](C)(C)C,1.0602,mazzatorta -Clc1ccccc1,1.0661,mazzatorta -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta -O=C1CCCCCN1,1.1047,mazzatorta -Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,swiss -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,"mazzatorta, swiss" -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,mazzatorta -ClC#N,1.1388,mazzatorta -C#N,1.1471,mazzatorta -BrC#N,1.1518,mazzatorta -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta -Oc1ccc(cc1Cl)C(C)(C)C,1.1697,mazzatorta -Oc1ccccc1c1ccccc1,1.175,swiss -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,swiss -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1808,mazzatorta -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,swiss -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1968,mazzatorta -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1968,swiss -OC(=O)Cc1cccc2c1cccc2,1.2057,swiss -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,mazzatorta -FC(Cl)(Cl)F,1.2406,mazzatorta -OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss -CC1=CC(=O)CC(C1)(C)C,1.2952,mazzatorta -COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss -C[N]1(C)CCCCC1,1.3134,mazzatorta -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,mazzatorta -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,swiss -Oc1ccc(c(c1)C(C)(C)C)O,1.3537,mazzatorta -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,swiss -OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,1.4097,mazzatorta -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,swiss -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4316,swiss -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,mazzatorta -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,mazzatorta -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss -c1ccc(cc1)c1ccccc1,1.6212,mazzatorta -NCC(c1ccc(cc1)O)O,1.6321,mazzatorta -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,swiss -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,mazzatorta -O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,swiss -OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta, swiss" -C[N+]1(C)CCCCC1.[Cl-],1.7907,swiss -COc1ccc(c(c1)OC)N,1.8018,mazzatorta -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,swiss -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,mazzatorta -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta, swiss" -Clc1ccc(cc1)Cl,2.0408,mazzatorta -CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,mazzatorta -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.1786,swiss -c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,mazzatorta -ClCC[N](C)(C)C,2.2428,mazzatorta -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,swiss -CC=Cc1ccc(cc1)OC,2.3212,mazzatorta -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta -COC(=O)c1ccccc1O,2.3661,mazzatorta -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002,swiss -CCOC(=O)C=C,2.4771,mazzatorta -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,swiss -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,swiss -FC(Cl)(Cl)Cl,2.5406,mazzatorta -C=O,2.731,mazzatorta -C=Cc1ccccc1,2.7365,mazzatorta -CCc1ccccc1,2.741,mazzatorta -CC(c1ccccc1)C,2.7539,mazzatorta -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,swiss -CC(=C)C(=O)O,2.8807,mazzatorta -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.9826,mazzatorta -CN(NC(=O)CCC(=O)O)C,3.0343,swiss -CCCOC(=O)NCCCN(C)C.Cl,3.0348,swiss -ClCCP(=O)(O)O,3.0866,mazzatorta -Oc1ccccc1c1ccccc1,3.1197,swiss -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,mazzatorta -OC(=O)CNCP(=O)(O)O,3.3122,swiss -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,swiss -CCCOC(=O)NCCCN(C)C,3.6119,mazzatorta -CCOP(=O)O,3.6347,mazzatorta -Oc1ccccc1,3.6552,mazzatorta -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,swiss -CC1CCC(C(C1)O)C(C)C,3.7948,mazzatorta -C=Cc1ccccc1,3.8406,mazzatorta -CCc1ccccc1,3.8431,mazzatorta -CC(c1ccccc1)C,3.8439,mazzatorta -COc1ccc(cc1)N,3.8489,mazzatorta -OCCO,4.0279,mazzatorta -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,mazzatorta -CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,mazzatorta -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,mazzatorta -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,mazzatorta -O=c1ccc(=O)[nH][nH]1,4.4608,mazzatorta -Oc1ccc(nn1)O,4.4608,swiss -S=c1sc2c([nH]1)cccc2,4.4843,mazzatorta -C[N+]1(C)CCCCC1.[Cl-],4.5703,swiss -CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta -Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,swiss -CNC(=N[N](=O)[O])NCC1COCC1,4.9008,swiss -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,swiss -OC(=O)CNCP(=O)(O)O,5.5597,swiss -Oc1ccccc1c1ccccc1,5.8752,"mazzatorta, swiss" -OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta -CCOc1ccc(cc1N)NC(=O)C,6.101,mazzatorta -Nc1ccc(cc1)O,6.2863,mazzatorta -NC(=S)NNC(=S)N,6.3038,mazzatorta -NC(=O)c1cnccn1,6.4088,mazzatorta -OCCO,6.4446,mazzatorta -OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,mazzatorta -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,mazzatorta -OC(=O)CNCP(=O)(O)O,7.1803,swiss -ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,mazzatorta -COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],7.5319,mazzatorta -O=C1OC(=O)c2c1cccc2,8.0005,mazzatorta -CCCOC(=O)c1ccc(cc1)O,8.3241,mazzatorta -OCC(C1OC(=O)C(=C1O)O)O,8.8233,mazzatorta -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,mazzatorta -O=C1CCCCC1,9.2722,mazzatorta -OC(=O)C=CC(=O)O,9.3132,mazzatorta -COC(=O)c1ccc(cc1)O,9.8589,mazzatorta -COC(=O)c1ccccc1C(=O)OC,10.3,mazzatorta -OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,10.508,mazzatorta -P12P3P1P23,11.881,mazzatorta -OCCO,14.822,mazzatorta -OCCO,16.111,mazzatorta -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,mazzatorta -OCC(C1OC(=O)C(=C1O)O)O,17.323,mazzatorta -[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,mazzatorta -O=C1NS(=O)(=O)c2c1cccc2,19.663,mazzatorta -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,mazzatorta -CCOC(=O)c1ccccc1C(=O)OCC,19.956,mazzatorta -OC(=O)c1ccccc1N,20.06,mazzatorta -OCCO,32.223,mazzatorta -OCC(CO)O,74.739,mazzatorta diff --git a/paper/data/combined.json b/paper/data/combined.json deleted file mode 100644 index 10b52ac..0000000 --- a/paper/data/combined.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/paper/data/functional-groups-reduced.csv b/paper/data/functional-groups-reduced.csv deleted file mode 100644 index 525acbf..0000000 --- a/paper/data/functional-groups-reduced.csv +++ /dev/null @@ -1,34 +0,0 @@ -Alkene,39,30 -Alkyne,5,8 -Alcohol,44,27 -Dialkylether,35,32 -Amine,66,41 -Aldehyde,3,1 -Ketone,21,25 -Enol,4,5 -Carboxylic_acid,33,38 -Lactone,11,10 -Carboxylic_acid_derivative,215,227 -Amide,38,60 -Lactam,12,18 -Amidine,3,4 -Nitrile,35,39 -Vinylogous_carbonyl_or_carboxyl_derivative,70,97 -Vinylogous_ester,113,120 -Carbonic_acid_derivatives,109,131 -Phenol,27,9 -Arylchloride,142,163 -Arylfluoride,22,41 -Heteroaromatic,147,205 -Nitro,42,31 -Sulfonic_derivative,24,29 -Sulfenic_derivative,48,34 -Phosphoric_acid_derivative,70,44 -Aromatic,402,396 -Heterocyclic,228,272 -Epoxide,11,2 -Annelated_rings,97,73 -Conjugated_double_bond,207,213 -Trifluoromethyl,44,63 -C_ONS_bond,520,484 -Salt,26,45 \ No newline at end of file diff --git a/paper/data/functional-groups-reduced4R.csv b/paper/data/functional-groups-reduced4R.csv deleted file mode 100644 index e37c41d..0000000 --- a/paper/data/functional-groups-reduced4R.csv +++ /dev/null @@ -1,68 +0,0 @@ -Alkene, 39, Mazzatorta -Alkene, 30, Swiss Federal Office -Alkyne, 5, Mazzatorta -Alkyne, 8, Swiss Federal Office -Alcohol, 44, Mazzatorta -Alcohol, 27, Swiss Federal Office -Dialkylether, 35, Mazzatorta -Dialkylether, 32, Swiss Federal Office -Amine, 66, Mazzatorta -Amine, 41, Swiss Federal Office -Aldehyde, 3, Mazzatorta -Aldehyde, 1, Swiss Federal Office -Ketone, 21, Mazzatorta -Ketone, 25, Swiss Federal Office -Enol, 4, Mazzatorta -Enol, 5, Swiss Federal Office -Carboxylic_acid, 33, Mazzatorta -Carboxylic_acid, 38, Swiss Federal Office -Lactone, 11, Mazzatorta -Lactone, 10, Swiss Federal Office -Carboxylic_acid_derivative, 215, Mazzatorta -Carboxylic_acid_derivative, 227, Swiss Federal Office -Amide, 38, Mazzatorta -Amide, 60, Swiss Federal Office -Lactam, 12, Mazzatorta -Lactam, 18, Swiss Federal Office -Amidine, 3, Mazzatorta -Amidine, 4, Swiss Federal Office -Nitrile, 35, Mazzatorta -Nitrile, 39, Swiss Federal Office -Vinylogous_carbonyl_or_carboxyl_derivative, 70, Mazzatorta -Vinylogous_carbonyl_or_carboxyl_derivative, 97, Swiss Federal Office -Vinylogous_ester, 113, Mazzatorta -Vinylogous_ester, 120, Swiss Federal Office -Carbonic_acid_derivatives, 109, Mazzatorta -Carbonic_acid_derivatives, 131, Swiss Federal Office -Phenol, 27, Mazzatorta -Phenol, 9, Swiss Federal Office -Arylchloride, 142, Mazzatorta -Arylchloride, 163, Swiss Federal Office -Arylfluoride, 22, Mazzatorta -Arylfluoride, 41, Swiss Federal Office -Heteroaromatic, 147, Mazzatorta -Heteroaromatic, 205, Swiss Federal Office -Nitro, 42, Mazzatorta -Nitro, 31, Swiss Federal Office -Sulfonic_derivative, 24, Mazzatorta -Sulfonic_derivative, 29, Swiss Federal Office -Sulfenic_derivative, 48, Mazzatorta -Sulfenic_derivative, 34, Swiss Federal Office -Phosphoric_acid_derivative, 70, Mazzatorta -Phosphoric_acid_derivative, 44, Swiss Federal Office -Aromatic, 402, Mazzatorta -Aromatic, 396, Swiss Federal Office -Heterocyclic, 228, Mazzatorta -Heterocyclic, 272, Swiss Federal Office -Epoxide, 11, Mazzatorta -Epoxide, 2, Swiss Federal Office -Annelated_rings, 97, Mazzatorta -Annelated_rings, 73, Swiss Federal Office -Conjugated_double_bond, 207, Mazzatorta -Conjugated_double_bond, 213, Swiss Federal Office -Trifluoromethyl, 44, Mazzatorta -Trifluoromethyl, 63, Swiss Federal Office -C_ONS_bond, 520, Mazzatorta -C_ONS_bond, 484, Swiss Federal Office -Salt, 26, Mazzatorta -Salt, 45, Swiss Federal Office diff --git a/paper/data/functional-groups.csv b/paper/data/functional-groups.csv deleted file mode 100644 index 0e2b4ca..0000000 --- a/paper/data/functional-groups.csv +++ /dev/null @@ -1,138 +0,0 @@ -Primary_carbon, 303, 287 -Secondary_carbon, 147, 149 -Tertiary_carbon, 91, 73 -Quaternary_carbon, 58, 60 -Alkene, 39, 30 -Alkyne, 5, 8 -Alkylchloride, 71, 41 -Alkylfluoride, 52, 74 -Alkylbromide, 5, 3 -Alcohol, 44, 27 -Primary_alcohol, 12, 2 -Secondary_alcohol, 23, 10 -Tertiary_alcohol, 18, 21 -Dialkylether, 35, 32 -Dialkylthioether, 14, 6 -Alkylarylether, 62, 90 -Diarylether, 35, 47 -Alkylarylthioether, 11, 10 -Amine, 66, 41 -Primary_aliph_amine, 8, 3 -Secondary_aliph_amine, 2, 2 -Tertiary_aliph_amine, 16, 9 -Quaternary_aliph_ammonium, 1, 6 -Primary_arom_amine, 26, 15 -Secondary_arom_amine, 2, 1 -Secondary_mixed_amine, 8, 3 -Tertiary_mixed_amine, 14, 7 -Ammonium, 1, 6 -Dialkylthioether, 10, 4 -Alkylarylthioether, 10, 10 -Disulfide, 4, 2 -1,2-Diol, 12, 3 -Organometallic_compounds, 1, 5 -Aldehyde, 3, 1 -Ketone, 21, 25 -Oximether, 7, 15 -Acetal, 13, 13 -Halogen_acetal_like, 13, 14 -Acetal_like, 34, 30 -NOS_methylen_ester_and_similar, 18, 19 -Hetero_methylen_ester_and_similar, 19, 19 -Chloroalkene, 39, 21 -Bromoalkene, 1, 2 -Enol, 4, 5 -Enolether, 2, 4 -Thioenolether, 1, 1 -Carboxylic_acid, 33, 38 -Lactone, 11, 10 -Carboxylic_acid_derivative, 215, 227 -Carbothioic_S_ester, 1, 1 -Amide, 38, 60 -Primary_amide, 2, 1 -Secondary_amide, 22, 36 -Tertiary_amide, 15, 23 -Lactam, 12, 18 -Alkyl_imide, 5, 4 -N_hetero_imide, 6, 3 -Amidine, 3, 4 -Hydroxamic_acid_ester, 1, 1 -Imidolactone, 13, 32 -Imidothiolactone, 1, 1 -Amidine, 3, 5 -Imidolactam, 3, 2 -Imidoylhalide_cyclic, 10, 19 -Alpha_aminoacid, 1, 1 -Nitrile, 35, 39 -Vinylogous_carbonyl_or_carboxyl_derivative, 70, 97 -Vinylogous_acid, 9, 8 -Vinylogous_ester, 113, 120 -Vinylogous_amide, 19, 24 -Vinylogous_halide, 11, 27 -Carbonic_acid_derivatives, 109, 131 -Urea, 23, 21 -Thiourea, 4, 4 -Isothiourea, 1, 3 -Guanidine, 6, 7 -Urethan, 34, 35 -Biuret, 1, 4 -Semicarbazone, 1, 3 -Phenol, 27, 9 -Arylchloride, 142, 163 -Arylfluoride, 22, 41 -Arylbromide, 4, 8 -Aryliodide, 1, 4 -Oxoarene, 32, 29 -Thioarene, 1, 2 -Hetero_N_basic_H, 17, 11 -Hetero_N_basic_no_H, 59, 90 -Hetero_N_nonbasic, 127, 191 -Hetero_O, 10, 12 -Hetero_S, 17, 18 -Heteroaromatic, 147, 205 -Nitro, 42, 31 -Sulfon, 3, 14 -Sulfoxide, 2, 3 -Sulfuric_derivative, 5, 8 -Sulfonamide, 6, 9 -Sulfonic_derivative, 24, 29 -Sulfenic_derivative, 48, 34 -Phosphonic_acid, 5, 5 -Phosphonic_monoester, 1, 1 -Phosphonic_diester, 2, 1 -Phosphonic_acid_derivative, 10, 7 -Phosphoric_triester, 10, 3 -Phosphoric_diestermonoamide, 3, 2 -Phosphoric_acid_derivative, 70, 44 -Phosphinic_acid, 1, 1 -Phosphinic_acid_derivative, 1, 1 -Quart_silane, 1, 2 -Aromatic, 402, 396 -Heterocyclic, 228, 272 -Epoxide, 11, 2 -Spiro, 3, 10 -Annelated_rings, 97, 73 -Bridged_rings, 8, 4 -Sugar_pattern_1, 10, 9 -Sugar_pattern_2, 6, 7 -Sugar_pattern_combi, 4, 5 -Sugar_pattern_2_alpha, 1, 1 -Sugar_pattern_2_beta, 1, 1 -Conjugated_double_bond, 207, 213 -Conjugated_tripple_bond, 10, 19 -Cis_double_bond, 31, 19 -Trans_double_bond, 31, 19 -Halogen_multi_subst, 1, 6 -Trifluoromethyl, 44, 63 -C_ONS_bond, 520, 484 -Charged, 27, 51 -Anion, 26, 45 -Kation, 25, 51 -Salt, 26, 45 -1,3-Tautomerizable, 265, 296 -1,5-Tautomerizable, 124, 148 -Rotatable_bond, 488, 462 -Michael_acceptor, 33, 33 -CH-acidic, 60, 73 -CH-acidic_strong, 1, 4 -Chiral_center_specified, 1, 2 diff --git a/paper/data/mazzatorta.csv b/paper/data/mazzatorta.csv deleted file mode 100644 index 6c4908d..0000000 --- a/paper/data/mazzatorta.csv +++ /dev/null @@ -1,568 +0,0 @@ -SMILES,LOAEL,Dataset -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,mazzatorta -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.4215e-05,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00013126,mazzatorta -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta -CCSCCSP(=S)(OCC)OCC,0.00014577,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00026253,mazzatorta -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00032816,mazzatorta -CCSCCSP(=S)(OCC)OCC,0.00036443,mazzatorta -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00051372,mazzatorta -CNC(=O)ON=CC(SC)(C)C,0.00052559,mazzatorta -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00061009,mazzatorta -CCSCSP(=S)(OCC)OCC,0.00061449,mazzatorta -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00065632,mazzatorta -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00065889,mazzatorta -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00066967,mazzatorta -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.00070525,mazzatorta -COP(=O)(SC)N,0.00070857,mazzatorta -CCSCCSP(=S)(OCC)OCC,0.00080174,mazzatorta -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,mazzatorta -CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,mazzatorta -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,mazzatorta -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0010179,mazzatorta -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,mazzatorta -CNC(=O)CSP(=S)(OC)OC,0.0010905,mazzatorta -COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.001111,mazzatorta -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011345,mazzatorta -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012202,mazzatorta -ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,mazzatorta -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442,mazzatorta -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,mazzatorta -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,mazzatorta -COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,mazzatorta -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0016168,mazzatorta -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,mazzatorta -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,mazzatorta -CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,mazzatorta -CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,mazzatorta -COP(=O)(SC)N,0.0020549,mazzatorta -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022053,mazzatorta -S=C1NCCN1,0.0022514,mazzatorta -CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,mazzatorta -S=C1NCCN1,0.0024472,mazzatorta -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,mazzatorta -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,mazzatorta -COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027775,mazzatorta -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,mazzatorta -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,mazzatorta -c1ccn2c(c1)c1ccccn1CC2,0.0029334,mazzatorta -c1ccn2c(c1)c1ccccn1CC2,0.0029848,mazzatorta -CCCCSP(=O)(SCCCC)SCCCC,0.0039744,mazzatorta -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0041345,mazzatorta -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,mazzatorta -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,mazzatorta -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,mazzatorta -Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,mazzatorta -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0046862,mazzatorta -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.0049286,mazzatorta -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,mazzatorta -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.0050052,mazzatorta -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,mazzatorta -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta -COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.0052523,mazzatorta -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,mazzatorta -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,mazzatorta -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,mazzatorta -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,mazzatorta -COP(=O)(SC)N,0.0063771,mazzatorta -CCP(=S)(Sc1ccccc1)OCC,0.0064142,mazzatorta -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0066153,mazzatorta -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,mazzatorta -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,mazzatorta -O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.0067532,mazzatorta -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.0069341,mazzatorta -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,mazzatorta -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,mazzatorta -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,mazzatorta -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,mazzatorta -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,mazzatorta -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,mazzatorta -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,mazzatorta -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,mazzatorta -CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,mazzatorta -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta -COP(=O)(OC=C(Cl)Cl)OC,0.0097296,mazzatorta -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,mazzatorta -c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,mazzatorta -COP(=O)(OC=C(Cl)Cl)OC,0.010408,mazzatorta -CCSC(=O)N1CCCCCC1,0.010678,mazzatorta -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,mazzatorta -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,mazzatorta 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a/paper/data/swissRat_chron_LOAEL_mmol.csv b/paper/data/swissRat_chron_LOAEL_mmol.csv deleted file mode 100644 index 997d8a4..0000000 --- a/paper/data/swissRat_chron_LOAEL_mmol.csv +++ /dev/null @@ -1,494 +0,0 @@ -SMILES,LOAEL parental as dose (mmol/kg bw per day) -[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.00020190555530632425 -ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.00013496580117055152 -CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.0002764719511333511 -S=P(OCC)(OCC)SCSC(C)(C)C,0.00034670385697674235 -CCSCSP(OCC)(OCC)=S,0.0006144925475253195 -CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.0005861906011027885 -S=P(OC)(OC)SCC(NC)=O,0.000872381733741038 -S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.0007185764991867223 -O=P(OC)(OC)SCCS(CC)=O,0.0008932752807580748 -O=P(OCC)(SC(C)CC)SC(C)CC,0.0008210296720157477 -O=P(SC)(OC)N,0.0020548549325897737 -CCS(CCSP(OC)(OC)=O)(=O)=O,0.0011437981092748413 -O=P(OC)(OC)SCCSCC,0.001519854088965729 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a/paper/data/swissRat_chron_LOAEL_mmol.json b/paper/data/swissRat_chron_LOAEL_mmol.json deleted file mode 100644 index 10b52ac..0000000 --- a/paper/data/swissRat_chron_LOAEL_mmol.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/paper/data/test.csv b/paper/data/test.csv deleted file mode 100644 index fc1cdce..0000000 --- a/paper/data/test.csv +++ /dev/null @@ -1,376 +0,0 @@ -SMILES,LOAEL,Dataset -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013497,swiss -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,"mazzatorta, swiss" -CCOP(=S)(SCSC(C)(C)C)OCC,0.0003467,swiss -CCSCSP(=S)(OCC)OCC,0.00061449,"mazzatorta, swiss" -COP(=O)(SC)N,0.00070857,mazzatorta 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-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.031707,swiss -CN1CN(C)CSC1=S,0.03266,swiss -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034283,swiss -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034849,swiss -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.036345,swiss -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0368,swiss -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269,swiss -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.041577,swiss -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042647,swiss -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04267,swiss -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.042799,swiss -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04421,swiss -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.044321,swiss -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407,swiss -CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss -CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta -CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta -CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta -CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta, swiss" -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta, swiss" -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta, swiss" -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta, swiss" -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.052839,swiss -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.054928,swiss -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta, swiss" -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,"mazzatorta, swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.055663,mazzatorta -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.055901,swiss -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta, swiss" -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05708,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,"mazzatorta, swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,swiss -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060498,swiss -CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666,swiss -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106,swiss -CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.06362,swiss -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,"mazzatorta, swiss" -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424,swiss -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065073,swiss -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.065462,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065598,mazzatorta -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,"mazzatorta, swiss" -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta -CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,swiss -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.067731,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,swiss -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,mazzatorta -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,mazzatorta -CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.071547,mazzatorta -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.071903,swiss -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.073052,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,mazzatorta -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,swiss -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,"mazzatorta, swiss" -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.074659,swiss -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,mazzatorta -CNC(=O)Oc1cccc2c1cccc2,0.077527,mazzatorta -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,mazzatorta -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.081968,swiss -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.082724,swiss -ClCCP(=O)(O)O,0.083048,mazzatorta -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.083323,swiss -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.084301,swiss -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,mazzatorta -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,mazzatorta -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.087784,swiss -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.089069,mazzatorta -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,mazzatorta -Nc1nc(NC2CC2)nc(n1)N,0.090262,mazzatorta -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,mazzatorta -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,swiss -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,"mazzatorta, swiss" -OC(=O)COc1ccc(cc1C)Cl,0.094707,swiss -CCNc1nc(NC(C)C)nc(n1)Cl,0.10942,swiss -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,mazzatorta -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,"mazzatorta, swiss" -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,mazzatorta -CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11876,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,"mazzatorta, swiss" -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.12427,swiss -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545,swiss -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778,swiss -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.1292,swiss -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,mazzatorta -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.13488,mazzatorta -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,mazzatorta -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13732,swiss -Cc1cccc2c1n1cnnc1s2,0.13739,swiss -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747,swiss -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801,swiss -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,mazzatorta -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta -CC(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss -c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta, swiss" -c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,swiss -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15043,swiss -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.15135,mazzatorta -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,mazzatorta -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479,swiss -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15528,swiss -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,"mazzatorta, swiss" -Cc1cccc2c1n1cnnc1s2,0.16382,mazzatorta -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647,mazzatorta -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,mazzatorta -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893,swiss -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,mazzatorta -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,"mazzatorta, swiss" -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17527,swiss -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17608,swiss -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17868,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,"mazzatorta, swiss" -c1ccc(cc1)Nc1ccccc1,0.18319,mazzatorta -CN1CN(C)CSC1=S,0.18487,mazzatorta -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,mazzatorta -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,mazzatorta -COP(=O)(NC(=O)C)SC,0.19108,mazzatorta -c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,"mazzatorta, swiss" -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20983,swiss -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22202,swiss -CNC(=O)Oc1ccccc1OC(C)C,0.2294,swiss -O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,"mazzatorta, swiss" -CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23779,swiss -CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799,swiss -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,mazzatorta -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.25578,swiss -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,swiss -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,"mazzatorta, swiss" -OC(=O)COc1ccc(cc1Cl)Cl,0.2805,swiss -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,"mazzatorta, swiss" -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.28797,swiss -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,"mazzatorta, swiss" -CNC(=O)Oc1cccc2c1cccc2,0.29818,mazzatorta -CNC(=O)Oc1cccc2c1cccc2,0.29917,swiss -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3035,swiss -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31204,swiss -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143,swiss -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32603,swiss -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,"mazzatorta, swiss" -OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3485,mazzatorta -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.35501,mazzatorta -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.36707,swiss -O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36785,swiss -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,"mazzatorta, swiss" -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,mazzatorta -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,"mazzatorta, swiss" -COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719,swiss -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.42325,mazzatorta -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,"mazzatorta, swiss" -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43159,swiss -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286,swiss -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,mazzatorta -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,mazzatorta -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,mazzatorta -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.45531,swiss -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.46707,swiss -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,"mazzatorta, swiss" -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,mazzatorta -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.56518,swiss -O=Cc1ccco1,0.62445,"mazzatorta, swiss" -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,"mazzatorta, swiss" -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss -ClCCP(=O)(O)O,0.90661,swiss -Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta, swiss" -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss -ClCCP(=O)(O)O,1.0381,mazzatorta -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,"mazzatorta, swiss" -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta -Oc1ccccc1c1ccccc1,1.175,swiss -OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss -COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta -OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta, swiss" -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta, swiss" -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta -ClCCP(=O)(O)O,3.0866,mazzatorta -Oc1ccccc1c1ccccc1,3.1197,swiss -OC(=O)CNCP(=O)(O)O,3.3122,swiss -CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta -OC(=O)CNCP(=O)(O)O,5.5597,swiss -Oc1ccccc1c1ccccc1,5.8752,"mazzatorta, swiss" -OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta -OC(=O)CNCP(=O)(O)O,7.1803,swiss diff --git a/paper/data/test.json b/paper/data/test.json deleted file mode 100644 index 10b52ac..0000000 --- a/paper/data/test.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/paper/dataset-variability.R b/paper/dataset-variability.R deleted file mode 100644 index b0e3c76..0000000 --- a/paper/dataset-variability.R +++ /dev/null @@ -1,24 +0,0 @@ -library(ggplot2) -library(grid) -library(gridExtra) - -m = read.csv("data/mazzatorta.csv",header=T) -s = read.csv("data/swiss.csv",header=T) - -m.dupsmi = unique(m$SMILES[duplicated(m$SMILES)]) -s.dupsmi = unique(s$SMILES[duplicated(s$SMILES)]) -m.dup = m[m$SMILES %in% m.dupsmi,] -s.dup = s[s$SMILES %in% s.dupsmi,] - -m.dup$LOAEL= -log10(m.dup$LOAEL) -s.dup$LOAEL= -log10(s.dup$LOAEL) -m.dup$SMILES <- reorder(m.dup$SMILES,m.dup$LOAEL) -s.dup$SMILES <- reorder(s.dup$SMILES,s.dup$LOAEL) - -p1 <- ggplot(m.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + geom_point() + ggtitle("Mazzatorta") + ylim(-1,4) -p2 <- ggplot(s.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + geom_point() + ggtitle("Swiss Federal Office") + ylim(-1,4) - -pdf('figure/dataset-variability.pdf') -grid.arrange(p1,p2,ncol=1) -dev.off() - diff --git a/paper/figure/crossvalidation.pdf b/paper/figure/crossvalidation.pdf deleted file mode 100644 index 92ef43d..0000000 Binary files a/paper/figure/crossvalidation.pdf and /dev/null differ diff --git a/paper/figure/dataset-variability.pdf b/paper/figure/dataset-variability.pdf deleted file mode 100644 index 3fca96d..0000000 Binary files a/paper/figure/dataset-variability.pdf and /dev/null differ diff --git a/paper/figure/functional-groups.pdf b/paper/figure/functional-groups.pdf deleted file mode 100644 index 5fb3cba..0000000 Binary files a/paper/figure/functional-groups.pdf and /dev/null differ diff --git a/paper/figure/matching-ClC(C)Cl.png b/paper/figure/matching-ClC(C)Cl.png deleted file mode 100644 index 8641b24..0000000 Binary files a/paper/figure/matching-ClC(C)Cl.png and /dev/null differ diff --git a/paper/figure/pc-small-compounds-highlighted.png b/paper/figure/pc-small-compounds-highlighted.png deleted file mode 100644 index a893a65..0000000 Binary files a/paper/figure/pc-small-compounds-highlighted.png and /dev/null differ diff --git a/paper/figure/test-correlation.pdf b/paper/figure/test-correlation.pdf deleted file mode 100644 index 8363a8b..0000000 Binary files a/paper/figure/test-correlation.pdf and /dev/null differ diff --git a/paper/figure/test-prediction.pdf b/paper/figure/test-prediction.pdf deleted file mode 100644 index 77200bc..0000000 Binary files a/paper/figure/test-prediction.pdf and /dev/null differ diff --git a/paper/figure/unnamed-chunk-4-1.png b/paper/figure/unnamed-chunk-4-1.png deleted file mode 100644 index 27b9a79..0000000 Binary files a/paper/figure/unnamed-chunk-4-1.png and /dev/null differ diff --git a/paper/functional-groups.R b/paper/functional-groups.R deleted file mode 100644 index 47cec0b..0000000 --- a/paper/functional-groups.R +++ /dev/null @@ -1,8 +0,0 @@ -library("ggplot2") - -functional_groups <- read.csv("data/functional-groups-reduced4R.csv",header=F) - -names(functional_groups) = c("V1","V2","Dataset") - -ggplot(functional_groups,aes(x=V1,y=V2,fill=Dataset)) + geom_bar(stat="identity", position=position_dodge()) + xlab("") + ylab("") + coord_flip() -ggsave("figure/functional-groups.pdf") diff --git a/paper/functional-groups.rb b/paper/functional-groups.rb deleted file mode 100644 index 9da2a18..0000000 --- a/paper/functional-groups.rb +++ /dev/null @@ -1,31 +0,0 @@ -require_relative '../../lazar/lib/lazar' -include OpenTox -old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","LOAEL_mg_corrected_smiles_mmol.csv") -new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","swissRat_chron_LOAEL_mmol.csv") - -functional_groups = {} -#functional_groups[:old] = {} -#functional_groups[:new] = {} -table = [] -#File.open("functional-groups.csv","w+") do |file| - File.open("functional-groups.txt").each_line do |line| - name, smarts = line.chomp.split ": " - if smarts - smarts_feature = Smarts.from_smarts smarts - oldcount = 0 - old.compounds.each do |c| - oldcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i - end - newcount = 0 - new.compounds.each do |c| - newcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i - end - puts "#{name}, #{oldcount}, #{newcount}" if oldcount > 0 and newcount > 0 - else - p name, smarts - end - #table << [name, oldcount, newcount] - end -#end -#print table.to_csv -#old_fp = old.compounds.collect{|c| c.fingerprint("FP4")} diff --git a/paper/functional-groups.txt b/paper/functional-groups.txt deleted file mode 100644 index e14fd6c..0000000 --- a/paper/functional-groups.txt +++ /dev/null @@ -1,307 +0,0 @@ -Primary_carbon: [CX4H3][#6] -Secondary_carbon: [CX4H2]([#6])[#6] -Tertiary_carbon: [CX4H1]([#6])([#6])[#6] -Quaternary_carbon: [CX4]([#6])([#6])([#6])[#6] -Alkene: [CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] -Alkyne: [CX2]#[CX2] -Allene: [CX3]=[CX2]=[CX3] -Alkylchloride: [ClX1][CX4] -Alkylfluoride: [FX1][CX4] -Alkylbromide: [BrX1][CX4] -Alkyliodide: [IX1][CX4] -Alcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])] -Primary_alcohol: [OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])] -Secondary_alcohol: [OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])] -Tertiary_alcohol: [OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])] -Dialkylether: [OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] -Dialkylthioether: [SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] -Alkylarylether: [OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] -Diarylether: [c][OX2][c] -Alkylarylthioether: [SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] -Diarylthioether: [c][SX2][c] -Oxonium: [O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])] -Amine: [NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])] -Primary_aliph_amine: [NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] -Secondary_aliph_amine: [NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] -Tertiary_aliph_amine: [NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] -Quaternary_aliph_ammonium: [NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] -Primary_arom_amine: [NX3H2+0,NX4H3+]c -Secondary_arom_amine: [NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] -Tertiary_arom_amine: [NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] -Quaternary_arom_ammonium: [NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] -Secondary_mixed_amine: [NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])] -Tertiary_mixed_amine: [NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])] -Quaternary_mixed_ammonium: [NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])] -Ammonium: [N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])] -Alkylthiol: [SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])] -Dialkylthioether: [SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])] -Alkylarylthioether: [SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])] -Disulfide: [SX2D2][SX2D2] -1,2-Aminoalcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])] -1,2-Diol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H] -1,1-Diol: [OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H] -Hydroperoxide: [OX2H][OX2] -Peroxo: [OX2D2][OX2D2] -Organolithium_compounds: [LiX1][#6,#14] -Organomagnesium_compounds: [MgX2][#6,#14] -Organometallic_compounds: [!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-] -Aldehyde: [$([CX3H][#6]),$([CX3H2])]=[OX1] -Ketone: [#6][CX3](=[OX1])[#6] -Thioaldehyde: [$([CX3H][#6]),$([CX3H2])]=[SX1] -Thioketone: [#6][CX3](=[SX1])[#6] -Imine: [NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])] -Immonium: [NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])] -Oxime: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H] -Oximether: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])] -Acetal: [OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] -Hemiacetal: [OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] -Aminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] -Hemiaminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H] -Thioacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])] -Thiohemiacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H] -Halogen_acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] -Acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] -Halogenmethylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] -NOS_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] -Hetero_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] -Cyanhydrine: [NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H] -Chloroalkene: [ClX1][CX3]=[CX3] -Fluoroalkene: [FX1][CX3]=[CX3] -Bromoalkene: [BrX1][CX3]=[CX3] -Iodoalkene: [IX1][CX3]=[CX3] -Enol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3] -Endiol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H] -Enolether: [OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3] -Enolester: [OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])] -Enamine: [NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3] -Thioenol: [SX2H][CX3;$([H1]),$(C[#6])]=[CX3] -Thioenolether: [SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3] -Acylchloride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1] -Acylfluoride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1] -Acylbromide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1] -Acyliodide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1] -Acylhalide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1] -Carboxylic_acid: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])] -Carboxylic_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])] -Lactone: [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])] -Carboxylic_anhydride: [CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1]) -Carboxylic_acid_derivative: [$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6] -Carbothioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])] -Carbothioic_S_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])] -Carbothioic_S_lactone: [#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])] -Carbothioic_O_ester: [CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])] -Carbothioic_O_lactone: [#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])] -Carbothioic_halide: [CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1] -Carbodithioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])] -Carbodithioic_ester: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])] -Carbodithiolactone: [#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])] -Amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Primary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2] -Secondary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])] -Tertiary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])] -Lactam: [#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Alkyl_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) -N_hetero_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) -Imide_acidic: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1]) -Thioamide: [$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Thiolactam: [#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Oximester: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])] -Amidine: [NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])] -Hydroxamic_acid: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])] -Hydroxamic_acid_ester: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])] -Imidoacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] -Imidoacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] -Imidoester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] -Imidolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] -Imidothioacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] -Imidothioacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] -Imidothioester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] -Imidothiolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] -Amidine: [#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])] -Imidolactam: [#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])] -Imidoylhalide: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] -Imidoylhalide_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] -Amidrazone: [$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])] -Alpha_aminoacid: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-] -Alpha_hydroxyacid: [OX2H][C][CX3](=[OX1])[OX2H,OX1-] -Peptide_middle: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] -Peptide_C_term: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-] -Peptide_N_term: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] -Carboxylic_orthoester: [#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6] -Ketene: [CX3]=[CX2]=[OX1] -Ketenacetal: [#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3] -Nitrile: [NX1]#[CX2] -Isonitrile: [CX1-]#[NX2+] -Vinylogous_carbonyl_or_carboxyl_derivative: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I] -Vinylogous_acid: [#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])] -Vinylogous_ester: [#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])] -Vinylogous_amide: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Vinylogous_halide: [#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1] -Carbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])] -Carbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1] -Carbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])] -Carbonic_acid_derivatives: [!#6][#6X3](=[!#6])[!#6] -Thiocarbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])] -Thiocarbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1] -Thiocarbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])] -Urea: [#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])] -Thiourea: [#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])] -Isourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])] -Isothiourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])] -Guanidine: [N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+] -Carbaminic_acid: [NX3]C(=[OX1])[O;X2H,X1-] -Urethan: [#7X3][#6](=[OX1])[#8X2][#6] -Biuret: [#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3] -Semicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] -Carbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1] -Semicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] -Carbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1] -Thiosemicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] -Thiocarbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1] -Thiosemicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] -Thiocarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1] -Isocyanate: [NX2]=[CX2]=[OX1] -Cyanate: [OX2][CX2]#[NX1] -Isothiocyanate: [NX2]=[CX2]=[SX1] -Thiocyanate: [SX2][CX2]#[NX1] -Carbodiimide: [NX2]=[CX2]=[NX2] -Orthocarbonic_derivatives: [CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I] -Phenol: [OX2H][c] -1,2-Diphenol: [OX2H][c][c][OX2H] -Arylchloride: [Cl][c] -Arylfluoride: [F][c] -Arylbromide: [Br][c] -Aryliodide: [I][c] -Arylthiol: [SX2H][c] -Iminoarene: [c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])] -Oxoarene: [c]=[OX1] -Thioarene: [c]=[SX1] -Hetero_N_basic_H: [nX3H1+0] -Hetero_N_basic_no_H: [nX3H0+0] -Hetero_N_nonbasic: [nX2,nX3+] -Hetero_O: [o] -Hetero_S: [sX2] -Heteroaromatic: [a;!c] -Nitrite: [NX2](=[OX1])[O;$([X2]),$([X1-])] -Thionitrite: [SX2][NX2]=[OX1] -Nitrate: [$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] -Nitro: [$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8] -Nitroso: [NX2](=[OX1])[!#7;!#8] -Azide: [NX1]~[NX2]~[NX2,NX1] -Acylazide: [CX3](=[OX1])[NX2]~[NX2]~[NX1] -Diazo: [$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] -Diazonium: [#6][NX2+]#[NX1] -Nitrosamine: [#7;!$(N*=O)][NX2]=[OX1] -Nitrosamide: [NX2](=[OX1])N-*=O -N-Oxide: [$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] -Hydrazine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])] -Hydrazone: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6] -Hydroxylamine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])] -Sulfon: [$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])] -Sulfoxide: [$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])] -Sulfonium: [S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])] -Sulfuric_acid: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] -Sulfuric_monoester: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] -Sulfuric_diester: [SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] -Sulfuric_monoamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] -Sulfuric_diamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Sulfuric_esteramide: [SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] -Sulfuric_derivative: [SX4D4](=[!#6])(=[!#6])([!#6])[!#6] -Sulfonic_acid: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])] -Sulfonamide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Sulfonic_ester: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])] -Sulfonic_halide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1] -Sulfonic_derivative: [SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6] -Sulfinic_acid: [SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])] -Sulfinic_amide: [SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Sulfinic_ester: [SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] -Sulfinic_halide: [SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1] -Sulfinic_derivative: [SX3;$([H1]),$([H0][#6])](=[!#6])[!#6] -Sulfenic_acid: [SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])] -Sulfenic_amide: [SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Sulfenic_ester: [SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])] -Sulfenic_halide: [SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1] -Sulfenic_derivative: [SX2;$([H1]),$([H0][#6])][!#6] -Phosphine: [PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])] -Phosphine_oxide: [PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])] -Phosphonium: [P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])] -Phosphorylen: [PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])] -Phosphonic_acid: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] -Phosphonic_monoester: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] -Phosphonic_diester: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] -Phosphonic_monoamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphonic_diamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphonic_esteramide: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphonic_acid_derivative: [PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6] -Phosphoric_acid: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] -Phosphoric_monoester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] -Phosphoric_diester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] -Phosphoric_triester: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] -Phosphoric_monoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphoric_diamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphoric_triamide: [PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphoric_monoestermonoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphoric_diestermonoamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphoric_monoesterdiamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphoric_acid_derivative: [PX4D4](=[!#6])([!#6])([!#6])[!#6] -Phosphinic_acid: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])] -Phosphinic_ester: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] -Phosphinic_amide: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphinic_acid_derivative: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6] -Phosphonous_acid: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] -Phosphonous_monoester: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] -Phosphonous_diester: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] -Phosphonous_monoamide: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphonous_diamide: [PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphonous_esteramide: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphonous_derivatives: [PX3;$([D2]),$([D3][#6])]([!#6])[!#6] -Phosphinous_acid: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])] -Phosphinous_ester: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])] -Phosphinous_amide: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] -Phosphinous_derivatives: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6] -Quart_silane: [SiX4]([#6])([#6])([#6])[#6] -Non-quart_silane: [SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])] -Silylmonohalide: [SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6] -Het_trialkylsilane: [SiX4]([!#6])([#6])([#6])[#6] -Dihet_dialkylsilane: [SiX4]([!#6])([!#6])([#6])[#6] -Trihet_alkylsilane: [SiX4]([!#6])([!#6])([!#6])[#6] -Silicic_acid_derivative: [SiX4]([!#6])([!#6])([!#6])[!#6] -Trialkylborane: [BX3]([#6])([#6])[#6] -Boric_acid_derivatives: [BX3]([!#6])([!#6])[!#6] -Boronic_acid_derivative: [BX3]([!#6])([!#6])[!#6] -Borohydride: [BH1,BH2,BH3,BH4] -Quaternary_boron: [BX4] -Aromatic: a -Heterocyclic: [!#6;!R0] -Epoxide: [OX2r3]1[#6r3][#6r3]1 -NH_aziridine: [NX3H1r3]1[#6r3][#6r3]1 -Spiro: [D4R;$(*(@*)(@*)(@*)@*)] -Annelated_rings: [R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])] -Bridged_rings: [R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])] -Sugar_pattern_1: [OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)] -Sugar_pattern_2: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] -Sugar_pattern_combi: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)] -Sugar_pattern_2_reducing: [OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)] -Sugar_pattern_2_alpha: [OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] -Sugar_pattern_2_beta: [OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] -Conjugated_double_bond: *=*[*]=,#,:[*] -Conjugated_tripple_bond: *#*[*]=,#,:[*] -Cis_double_bond: */[D2]=[D2]\* -Trans_double_bond: */[D2]=[D2]/* -Mixed_anhydrides: [$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))] -Halogen_on_hetero: [FX1,ClX1,BrX1,IX1][!#6] -Halogen_multi_subst: [F,Cl,Br,I;!$([X1]);!$([X0-])] -Trifluoromethyl: [FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1]) -C_ONS_bond: [#6]~[#7,#8,#16] -Charged: [!+0] -Anion: [-1,-2,-3,-4,-5,-6,-7] -Kation: [+1,+2,+3,+4,+5,+6,+7] -Salt: ([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7]) -1,3-Tautomerizable: [$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)] -1,5-Tautomerizable: [$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)] -Rotatable_bond: [!$(*#*)&!D1]-!@[!$(*#*)&!D1] -Michael_acceptor: [CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])] -Dicarbodiazene: [CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1]) -CH-acidic: [$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)] -CH-acidic_strong: [CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])] -Chiral_center_specified: [$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)] diff --git a/paper/functional-groups.yaml b/paper/functional-groups.yaml deleted file mode 100644 index eb6e5f4..0000000 --- a/paper/functional-groups.yaml +++ /dev/null @@ -1,309 +0,0 @@ -Primary_carbon': '[CX4H3][#6]' -Secondary_carbon': '[CX4H2]([#6])[#6]' -Tertiary_carbon': '[CX4H1]([#6])([#6])[#6]' -Quaternary_carbon': '[CX4]([#6])([#6])([#6])[#6]' -Alkene': '[CX3;'([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]' -Alkyne': '[CX2]#[CX2]' -Allene': '[CX3]=[CX2]=[CX3]' -Alkylchloride': '[ClX1][CX4]' -Alkylfluoride': '[FX1][CX4]' -Alkylbromide': '[BrX1][CX4]' -Alkyliodide': '[IX1][CX4]' -Alcohol': '[OX2H][CX4;!'(C([OX2H])[O,S,#7,#15])]' -Primary_alcohol': '[OX2H][CX4H2;!'(C([OX2H])[O,S,#7,#15])]' -Secondary_alcohol': '[OX2H][CX4H;!'(C([OX2H])[O,S,#7,#15])]' -Tertiary_alcohol': '[OX2H][CX4D4;!'(C([OX2H])[O,S,#7,#15])]' -Dialkylether': '[OX2]([CX4;!'(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]' -Dialkylthioether': '[SX2]([CX4;!'(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]' -Alkylarylether': '[OX2](c)[CX4;!'(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]' -Diarylether': '[c][OX2][c]' -Alkylarylthioether': '[SX2](c)[CX4;!'(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]' -Diarylthioether': '[c][SX2][c]' -Oxonium': '[O+;!'([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])]' -Amine': '[NX3+0,NX4+;!'([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])]' -Primary_aliph_amine': '[NX3H2+0,NX4H3+;!'([N][!C]);!$([N]*~[#7,#8,#15,#16])]' -Secondary_aliph_amine': '[NX3H1+0,NX4H2+;!'([N][!C]);!$([N]*~[#7,#8,#15,#16])]' -Tertiary_aliph_amine': '[NX3H0+0,NX4H1+;!'([N][!C]);!$([N]*~[#7,#8,#15,#16])]' -Quaternary_aliph_ammonium': '[NX4H0+;!'([N][!C]);!$([N]*~[#7,#8,#15,#16])]' -Primary_arom_amine': '[NX3H2+0,NX4H3+]c' -Secondary_arom_amine': '[NX3H1+0,NX4H2+;!'([N][!c]);!$([N]*~[#7,#8,#15,#16])]' -Tertiary_arom_amine': '[NX3H0+0,NX4H1+;!'([N][!c]);!$([N]*~[#7,#8,#15,#16])]' -Quaternary_arom_ammonium': '[NX4H0+;!'([N][!c]);!$([N]*~[#7,#8,#15,#16])]' -Secondary_mixed_amine': '[NX3H1+0,NX4H2+;'([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])]' -Tertiary_mixed_amine': '[NX3H0+0,NX4H1+;'([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])]' -Quaternary_mixed_ammonium': '[NX4H0+;'([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])]' -Ammonium': '[N+;!'([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])]' -Alkylthiol': '[SX2H][CX4;!'(C([SX2H])~[O,S,#7,#15])]' -Dialkylthioether': '[SX2]([CX4;!'(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])]' -Alkylarylthioether': '[SX2](c)[CX4;!'(C([SX2])[O,S,#7,#15])]' -Disulfide': '[SX2D2][SX2D2]' -1,2-Aminoalcohol': '[OX2H][CX4;!'(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])]' -1,2-Diol': '[OX2H][CX4;!'(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H]' -1,1-Diol': '[OX2H][CX4;!'(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H]' -Hydroperoxide': '[OX2H][OX2]' -Peroxo': '[OX2D2][OX2D2]' -Organolithium_compounds': '[LiX1][#6,#14]' -Organomagnesium_compounds': '[MgX2][#6,#14]' -Organometallic_compounds': '[!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-]' -Aldehyde': '['([CX3H][#6]),$([CX3H2])]=[OX1]' -Ketone': '[#6][CX3](=[OX1])[#6]' -Thioaldehyde': '['([CX3H][#6]),$([CX3H2])]=[SX1]' -Thioketone': '[#6][CX3](=[SX1])[#6]' -Imine': '[NX2;'([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])]' -Immonium': '[NX3+;!'([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])]' -Oxime': '[NX2](=[CX3;'([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H]' -Oximether': '[NX2](=[CX3;'([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])]' -Acetal': '[OX2]([#6;!'(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]' -Hemiacetal': '[OX2H][CX4;!'(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]' -Aminal': '[NX3v3;!'(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] ' -Hemiaminal': '[NX3v3;!'(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H]' -Thioacetal': '[SX2]([#6;!'(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])]' -Thiohemiacetal': '[SX2]([#6;!'(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H]' -Halogen_acetal_like': '[NX3v3,SX2,OX2;!'(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]' -Acetal_like': '[NX3v3,SX2,OX2;!'(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]' -Halogenmethylen_ester_and_similar': '[NX3v3,SX2,OX2;'(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]' -NOS_methylen_ester_and_similar': '[NX3v3,SX2,OX2;'(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]' -Hetero_methylen_ester_and_similar': '[NX3v3,SX2,OX2;'(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]' -Cyanhydrine': '[NX1]#[CX2][CX4;'([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H]' -Chloroalkene': '[ClX1][CX3]=[CX3]' -Fluoroalkene': '[FX1][CX3]=[CX3]' -Bromoalkene': '[BrX1][CX3]=[CX3]' -Iodoalkene': '[IX1][CX3]=[CX3]' -Enol': '[OX2H][CX3;'([H1]),$(C[#6])]=[CX3]' -Endiol': '[OX2H][CX3;'([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H]' -Enolether': '[OX2]([#6;!'(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3]' -Enolester': '[OX2]([CX3]=[OX1])[#6X3;'([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])]' -Enamine': '[NX3;'([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3]' -Thioenol': '[SX2H][CX3;'([H1]),$(C[#6])]=[CX3]' -Thioenolether': '[SX2]([#6;!'(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3]' -Acylchloride': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[ClX1] ' -Acylfluoride': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[FX1] ' -Acylbromide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[BrX1] ' -Acyliodide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[IX1]' -Acylhalide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1]' -Carboxylic_acid': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])]' -Carboxylic_ester': ' [CX3;'([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])]' -Lactone': '[#6][#6X3R](=[OX1])[#8X2][#6;!'(C=[O,N,S])]' -Carboxylic_anhydride': '[CX3;'([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1])' -Carboxylic_acid_derivative': '['([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6]' -Carbothioic_acid': '[CX3;!R;'([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])]' -Carbothioic_S_ester': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])]' -Carbothioic_S_lactone': '[#6][#6X3R](=[OX1])[#16X2][#6;!'(C=[O,N,S])]' -Carbothioic_O_ester': '[CX3;'([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])]' -Carbothioic_O_lactone': '[#6][#6X3R](=[SX1])[#8X2][#6;!'(C=[O,N,S])]' -Carbothioic_halide': '[CX3;'([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1]' -Carbodithioic_acid': '[CX3;!R;'([C][#6]),$([CH]);$([C](=[SX1])[SX2H])]' -Carbodithioic_ester': '[CX3;!R;'([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])]' -Carbodithiolactone': '[#6][#6X3R](=[SX1])[#16X2][#6;!'(C=[O,N,S])]' -Amide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Primary_amide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[NX3H2]' -Secondary_amide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])]' -Tertiary_amide': '[CX3;'([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])]' -Lactam': '[#6R][#6X3R](=[OX1])[#7X3;'([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Alkyl_imide': '[#6X3;'([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])' -N_hetero_imide': '[#6X3;'([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])' -Imide_acidic': '[#6X3;'([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1])' -Thioamide': '['([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Thiolactam': '[#6R][#6X3R](=[SX1])[#7X3;'([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Oximester': '[#6X3;'([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])]' -Amidine': '[NX3;!'(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])]' -Hydroxamic_acid': '[CX3;'([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])]' -Hydroxamic_acid_ester': '[CX3;'([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])]' -Imidoacid': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]' -Imidoacid_cyclic': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] ' -Imidoester': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]' -Imidolactone': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]' -Imidothioacid': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])]' -Imidothioacid_cyclic': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] ' -Imidothioester': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]' -Imidothiolactone': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]' -Amidine': '[#7X3v3;!'(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])]' -Imidolactam': '[#6][#6X3R;'([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])] ' -Imidoylhalide': '[CX3R0;'([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]' -Imidoylhalide_cyclic': '[#6R][#6X3R](=,:[#7X2;'([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]' - ' -Amidrazone': '['([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])]' -Alpha_aminoacid': '[NX3,NX4+;!'([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-]' -Alpha_hydroxyacid': '[OX2H][C][CX3](=[OX1])[OX2H,OX1-]' -Peptide_middle': '[NX3;'([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]' -Peptide_C_term': '[NX3;'([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-]' -Peptide_N_term': '[NX3,NX4+;!'([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]' -Carboxylic_orthoester': '[#6][OX2][CX4;'(C[#6]),$([CH])]([OX2][#6])[OX2][#6] ' -Ketene': '[CX3]=[CX2]=[OX1]' -Ketenacetal': '[#7X2,#8X3,#16X2;'(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3]' -Nitrile': '[NX1]#[CX2]' -Isonitrile': '[CX1-]#[NX2+]' -Vinylogous_carbonyl_or_carboxyl_derivative': '[#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I]' -Vinylogous_acid': '[#6X3](=[OX1])[#6X3]=,:[#6X3]['([OX2H]),$([OX1-])]' -Vinylogous_ester': '[#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!'(C=[O,N,S])]' -Vinylogous_amide': '[#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;'([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Vinylogous_halide': '[#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1]' -Carbonic_acid_dieester': '[#6;!'(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])]' -Carbonic_acid_esterhalide': '[#6;!'(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1]' -Carbonic_acid_monoester': '[#6;!'(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])]' -Carbonic_acid_derivatives': '[!#6][#6X3](=[!#6])[!#6]' -Thiocarbonic_acid_dieester': '[#6;!'(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])]' -Thiocarbonic_acid_esterhalide': '[#6;!'(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1]' -Thiocarbonic_acid_monoester': '[#6;!'(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])]' -Urea:[#7X3;!'([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])]' -Thiourea': '[#7X3;!'([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])]' -Isourea': '[#7X2;!'([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])]' -Isothiourea': '[#7X2;!'([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])]' -Guanidine': '[N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+]' -Carbaminic_acid': '[NX3]C(=[OX1])[O;X2H,X1-]' -Urethan': '[#7X3][#6](=[OX1])[#8X2][#6]' -Biuret': '[#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3]' -Semicarbazide': '[#7X3][#7X3][#6X3]([#7X3;!'([#7][#7])])=[OX1]' -Carbazide': '[#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1]' -Semicarbazone': '[#7X2](=[#6])[#7X3][#6X3]([#7X3;!'([#7][#7])])=[OX1]' -Carbazone': '[#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1]' -Thiosemicarbazide': '[#7X3][#7X3][#6X3]([#7X3;!'([#7][#7])])=[SX1]' -Thiocarbazide': '[#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1]' -Thiosemicarbazone': '[#7X2](=[#6])[#7X3][#6X3]([#7X3;!'([#7][#7])])=[SX1]' -Thiocarbazone': '[#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1]' -Isocyanate': '[NX2]=[CX2]=[OX1]' -Cyanate': '[OX2][CX2]#[NX1]' -Isothiocyanate': '[NX2]=[CX2]=[SX1]' -Thiocyanate': '[SX2][CX2]#[NX1]' -Carbodiimide': '[NX2]=[CX2]=[NX2]' -Orthocarbonic_derivatives': '[CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I]' -Phenol': '[OX2H][c]' -1,2-Diphenol': '[OX2H][c][c][OX2H]' -Arylchloride': '[Cl][c]' -Arylfluoride': '[F][c]' -Arylbromide': '[Br][c]' -Aryliodide': '[I][c]' -Arylthiol': '[SX2H][c]' -Iminoarene': '[c]=[NX2;'([H1]),$([H0][#6;!$([C]=[N,S,O])])]' -Oxoarene': '[c]=[OX1]' -Thioarene': '[c]=[SX1]' -Hetero_N_basic_H': '[nX3H1+0]' -Hetero_N_basic_no_H': '[nX3H0+0]' -Hetero_N_nonbasic': '[nX2,nX3+]' -Hetero_O': '[o]' -Hetero_S': '[sX2]' -Heteroaromatic': '[a;!c]' -Nitrite': '[NX2](=[OX1])[O;'([X2]),$([X1-])]' -Thionitrite': '[SX2][NX2]=[OX1]' -Nitrate': '['([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] ' -Nitro': '['([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]' -Nitroso': '[NX2](=[OX1])[!#7;!#8]' -Azide': '[NX1]~[NX2]~[NX2,NX1]' -Acylazide': '[CX3](=[OX1])[NX2]~[NX2]~[NX1]' -Diazo': '['([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] ' -Diazonium': '[#6][NX2+]#[NX1]' -Nitrosamine': '[#7;!'(N*=O)][NX2]=[OX1]' -Nitrosamide': '[NX2](=[OX1])N-*=O' -N-Oxide': '['([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] ' -Hydrazine': '[NX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])]' -Hydrazone': '[NX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6]' -Hydroxylamine': '[NX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])]' -Sulfon': '['([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])]' -Sulfoxide': '['([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])]' -Sulfonium': '[S+;!'([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])]' -Sulfuric_acid': '[SX4](=[OX1])(=[OX1])(['([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]' -Sulfuric_monoester': '[SX4](=[OX1])(=[OX1])(['([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]' -Sulfuric_diester': '[SX4](=[OX1])(=[OX1])([OX2][#6;!'(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' -Sulfuric_monoamide': '[SX4](=[OX1])(=[OX1])([#7X3;'([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]' -Sulfuric_diamide': '[SX4](=[OX1])(=[OX1])([#7X3;'([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Sulfuric_esteramide': '[SX4](=[OX1])(=[OX1])([#7X3][#6;!'(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' -Sulfuric_derivative': '[SX4D4](=[!#6])(=[!#6])([!#6])[!#6]' -Sulfonic_acid': '[SX4;'([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])]' -Sulfonamide': '[SX4;'([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Sulfonic_ester': '[SX4;'([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])]' -Sulfonic_halide': '[SX4;'([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1]' -Sulfonic_derivative': '[SX4;'([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6]' -Sulfinic_acid': '[SX3;'([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])]' -Sulfinic_amide': '[SX3;'([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Sulfinic_ester': '[SX3;'([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]' -Sulfinic_halide': '[SX3;'([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1]' -Sulfinic_derivative': '[SX3;'([H1]),$([H0][#6])](=[!#6])[!#6]' -Sulfenic_acid': '[SX2;'([H1]),$([H0][#6])][$([OX2H]),$([OX1-])]' -Sulfenic_amide': '[SX2;'([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Sulfenic_ester': '[SX2;'([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])]' -Sulfenic_halide': '[SX2;'([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1]' -Sulfenic_derivative': '[SX2;'([H1]),$([H0][#6])][!#6]' -Phosphine': '[PX3;'([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])]' -Phosphine_oxide': '[PX4;'([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])]' -Phosphonium': '[P+;!'([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])]' -Phosphorylen': '[PX4;'([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])]' -Phosphonic_acid': '[PX4;'([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]' -Phosphonic_monoester': '[PX4;'([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]' -Phosphonic_diester': '[PX4;'([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' -Phosphonic_monoamide': '[PX4;'([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphonic_diamide': '[PX4;'([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphonic_esteramide': '[PX4;'([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphonic_acid_derivative': '[PX4;'([H1]),$([H0][#6])](=[!#6])([!#6])[!#6]' -Phosphoric_acid': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]' -Phosphoric_monoester': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]' -Phosphoric_diester': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' -Phosphoric_triester': '[PX4D4](=[OX1])([OX2][#6;!'(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' -Phosphoric_monoamide': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphoric_diamide': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphoric_triamide': '[PX4D4](=[OX1])([#7X3;'([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphoric_monoestermonoamide': '[PX4D4](=[OX1])(['([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphoric_diestermonoamide': '[PX4D4](=[OX1])([OX2][#6;!'(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphoric_monoesterdiamide': '[PX4D4](=[OX1])([OX2][#6;!'(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphoric_acid_derivative': '[PX4D4](=[!#6])([!#6])([!#6])[!#6]' -Phosphinic_acid': '[PX4;'([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])]' -Phosphinic_ester': '[PX4;'([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]' -Phosphinic_amide': '[PX4;'([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphinic_acid_derivative': '[PX4;'([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6]' -Phosphonous_acid': '[PX3;'([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]' -Phosphonous_monoester': '[PX3;'([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]' -Phosphonous_diester': '[PX3;'([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]' -Phosphonous_monoamide': '[PX3;'([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphonous_diamide': '[PX3;'([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphonous_esteramide': '[PX3;'([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphonous_derivatives': '[PX3;'([D2]),$([D3][#6])]([!#6])[!#6]' -Phosphinous_acid': '[PX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])]' -Phosphinous_ester': '[PX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])]' -Phosphinous_amide': '[PX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]' -Phosphinous_derivatives': '[PX3;'([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6]' -Quart_silane': '[SiX4]([#6])([#6])([#6])[#6]' -Non-quart_silane': '[SiX4;'([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])]' -Silylmonohalide': '[SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6]' -Het_trialkylsilane': '[SiX4]([!#6])([#6])([#6])[#6]' -Dihet_dialkylsilane': '[SiX4]([!#6])([!#6])([#6])[#6]' -Trihet_alkylsilane': '[SiX4]([!#6])([!#6])([!#6])[#6]' -Silicic_acid_derivative': '[SiX4]([!#6])([!#6])([!#6])[!#6]' -Trialkylborane': '[BX3]([#6])([#6])[#6] ' -Boric_acid_derivatives': '[BX3]([!#6])([!#6])[!#6]' -Boronic_acid_derivative': '[BX3]([!#6])([!#6])[!#6]' -Borohydride': '[BH1,BH2,BH3,BH4]' -Quaternary_boron': '[BX4]' -Aromatic': 'a' -Heterocyclic': '[!#6;!R0]' -Epoxide': '[OX2r3]1[#6r3][#6r3]1' -NH_aziridine': '[NX3H1r3]1[#6r3][#6r3]1' -Spiro': '[D4R;'(*(@*)(@*)(@*)@*)]' -Annelated_rings': '[R;'(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]' -Bridged_rings': '[R;'(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])]' -Sugar_pattern_1': '[OX2;'([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)]' -Sugar_pattern_2': '[OX2;'([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]' -Sugar_pattern_combi': '[OX2;'([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)]' -Sugar_pattern_2_reducing': '[OX2;'([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)]' -Sugar_pattern_2_alpha': '[OX2;'([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]' -Sugar_pattern_2_beta': '[OX2;'([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]' -Conjugated_double_bond': '*=*[*]=,#,:[*]' -Conjugated_tripple_bond': '*#*[*]=,#,:[*]' -Cis_double_bond': '*/[D2]=[D2]\*' -Trans_double_bond': '*/[D2]=[D2]/*' -Mixed_anhydrides': '['(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))]' -Halogen_on_hetero': '[FX1,ClX1,BrX1,IX1][!#6]' -Halogen_multi_subst': '[F,Cl,Br,I;!'([X1]);!$([X0-])]' -Trifluoromethyl': '[FX1][CX4;!'([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1])' -C_ONS_bond': '[#6]~[#7,#8,#16]' -Charged': '[!+0]' -Anion': '[-1,-2,-3,-4,-5,-6,-7]' -Kation': '[+1,+2,+3,+4,+5,+6,+7]' -Salt': '([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7])' -1,3-Tautomerizable': '['([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)]' -1,5-Tautomerizable': '['([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)]' -Rotatable_bond': '[!'(*#*)&!D1]-!@[!$(*#*)&!D1]' -Michael_acceptor': '[CX3]=[CX3]['([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])]' -Dicarbodiazene': '[CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1])' -CH-acidic': '['([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)]' -CH-acidic_strong': '[CX4;!'([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]' -Chiral_center_specified': '['([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)]' - ' diff --git a/paper/functional-groups4R.rb b/paper/functional-groups4R.rb deleted file mode 100644 index 1bb9a55..0000000 --- a/paper/functional-groups4R.rb +++ /dev/null @@ -1,9 +0,0 @@ -require 'csv' -csv = [] -CSV.foreach("functional-groups-reduced.csv") do |row| - csv << [row[0],row[1].to_i,"Mazzatorta"] - csv << [row[0],row[2].to_i,"Swiss Federal Office"] -end - -#File.open("functional-groups-reduced4R.csv","w+"){|f| f.puts csv.to_csv} -puts csv.collect{|r| r.join ", "}.join("\n") diff --git a/paper/include.rb b/paper/include.rb deleted file mode 100644 index 080f9fe..0000000 --- a/paper/include.rb +++ /dev/null @@ -1,5 +0,0 @@ -require_relative '../../lazar/lib/lazar' -include OpenTox -DATA = File.join(File.dirname(__FILE__),"data") -#$mongo.database.drop -#$gridfs = $mongo.database.fs diff --git a/paper/loael-variability.rb b/paper/loael-variability.rb deleted file mode 100644 index 5a8f1ca..0000000 --- a/paper/loael-variability.rb +++ /dev/null @@ -1,61 +0,0 @@ -require_relative '../../lazar/lib/lazar' -include OpenTox -#$mongo.database.drop -#$gridfs = $mongo.database.fs # recreate GridFS indexes -# compare duplicates within datasets -#old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","LOAEL_mmol_corrected_smiles.csv") -old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","LOAEL_mg_corrected_smiles_mmol.csv") -#new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","swissRat_chron_LOAEL.csv") -new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","swissRat_chron_LOAEL_mmol.csv") -#combined = Dataset.from_csv_file File.join(File.dirname(__FILE__),"regression","LOAEL-rat-combined.csv") - -compound_vector = [] -value_vector = [] -dataset_vector = [] - -vars = [] - -[old, new].each do |dataset| - vars << [] - #vars[dataset.name] = [] - p dataset.name - p dataset.compounds.size - p dataset.duplicates(dataset.features.first).size - dataset.duplicates.each do |cid,values| - R.assign "values", values - var = R.eval("var(-log(values))").to_f - vars.last << var - #smi = Compound.find(cid).smiles - smi = cid.to_s - values.each do |val| - compound_vector << smi - value_vector << - Math.log(val) - dataset_vector << dataset.name - end - #vars << { :var => var, :values => values, :smiles => smi } - end - #vars.sort!{|a,b| a[:var] <=> b[:var]} - #vars.each do |dup| - #dup[:values].each do |v| - #compound_vector << dup[:smiles] - #value_vector << v - #end - #end -end -p vars -# TODO statistical test for variances -R.assign "vars1", vars[0] -R.assign "vars2", vars[1] -print "p-value: #{R.eval("t.test(vars1,vars2)$p.value").to_f}" - -R.assign "smi", compound_vector -R.assign "values", value_vector -R.assign "dataset", dataset_vector -R.eval "df <- data.frame(factor(smi),values,factor(dataset))" -R.eval "df$smi <- reorder(df$factor.smi,df$values)" -R.eval "img <- ggplot(df, aes(smi,values,ymin = min(values), ymax=max(values),color=dataset))" -R.eval "img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank())" -R.eval "img <- img + geom_point()" -#R.eval "img <- img + scale_x_discrete(breaks=NULL) + geom_point() + coord_flip()"# + xlab('-log(LOAEL)'), ylab('Compound')" -#R.eval "ggsave(file='/home/ch/opentox/lazar-nestec-data/loael_variance.svg', plot=img)" -R.eval "ggsave(file='/home/ch/opentox/lazar-nestec-data/loael-variance.svg', plot=img,width=12, height=8)" diff --git a/paper/loael.Rmd b/paper/loael.Rmd deleted file mode 100644 index c34f5f6..0000000 --- a/paper/loael.Rmd +++ /dev/null @@ -1,391 +0,0 @@ ---- -author: | - Christoph Helma^1^, David Vorgrimmler^1^, Denis Gebele^1^, Martin Gütlein^2^, Benoit Schilter^3^, Elena Lo Piparo^3^ -title: | - Modeling Chronic Toxicity: A comparison of experimental variability with read across predictions -include-before: ^1^ in silico toxicology gmbh, Basel, Switzerland\newline^2^ Inst. f. Computer Science, Johannes Gutenberg Universität Mainz, Germany\newline^3^ Chemical Food Safety Group, Nestlé Research Center, Lausanne, Switzerland -keywords: (Q)SAR, read-across, LOAEL -date: \today -abstract: " " -documentclass: achemso -bibliography: references.bibtex -bibliographystyle: achemso -figPrefix: Figure -eqnPrefix: Equation -tblPrefix: Table -output: - pdf_document: - fig_caption: yes -... - -```{r echo=F} -rsquare <- function(x,y) { cor(x,y,use='complete')^2 } -rmse <- function(x,y) { sqrt(mean((x-y)^2,na.rm=TRUE)) } -``` - -Introduction -============ - -Elena + Benoit - -The quality and reproducibility of (Q)SAR and read-across predictions is a controversial topic in the toxicological risk-assessment community. Although model predictions can be validated with various procedures it is rarely possible to put the results into the context of experimental variability, because replicate experiments are rarely available. - -With missing information about the variability of experimental toxicity data it is hard to judge the performance of predictive models and it is tempting for model developments to use aggressive model optimisation methods that lead to impressive validation results, but also to overfitted models with little practical relevance. - -In this study we intent to compare model predictions with experimental variability with chronic oral rat lowest adverse effect levels (LOAEL) as toxicity endpoint. -We are using two datasets, one from [@mazzatorta08] (*Mazzatorta* dataset) and one from the Swiss Federal Office of TODO (*Swiss Federal Office* dataset). - -Elena: do you have a reference and the name of the department? - -```{r echo=F} -m = read.csv("data/mazzatorta.csv",header=T) -s = read.csv("data/swiss.csv",header=T) -t = read.csv("data/test.csv",header=T) -c = read.csv("data/combined.csv",header=T) -``` - -`r length(unique(t$SMILES))` compounds are common in both datasets and we use them as a test set in our investigation. For this test set we will - -- compare the structural diversity of both datasets -- compare the LOAEL values in both datasets -- build prediction models based on the Mazzatorta, Swiss Federal Office datasets and a combination of both -- predict LOAELs of the training set -- compare predictions with experimental variability - -With this investigation we also want to support the idea of reproducible research, by providing all datasets and programs that have been used to generate this manuscript under a TODO license. - -A self-contained docker image with all program dependencies required for the reproduction of these results is available from TODO. - -Source code and datasets for the reproduction of this manuscript can be downloaded from the GitHub repository TODO. The lazar framework [@Maunz2013] is also available under a GPL License from https://github.com/opentox/lazar. - -TODO: github tags - -Elena: please check if this is publication strategy is ok for the Swiss Federal Office - -Materials and Methods -===================== - -Datasets --------- - -### Mazzatorta dataset - -The first dataset (*Mazzatorta* dataset for further reference) originates from -the publication of [@mazzatorta08]. It contains chronic (> 180 days) lowest -observed effect levels (LOAEL) for rats (*Rattus norvegicus*) after oral -(gavage, diet, drinking water) administration. The Mazzatorta dataset consists -of `r length(m$SMILES)` LOAEL values for `r length(unique(m$SMILES))` unique -chemical structures. - -### Swiss Federal Office dataset - -Elena + Swiss Federal Office contribution (input) - -The Swiss Federal Office dataset consists of `r length(s$SMILES)` LOAEL values -for `r length(unique(s$SMILES))` unique chemical structures. - -### Preprocessing - -Chemical structures in both datasets were initially represented as SMILES -strings [@doi:10.1021/ci00057a005]. Syntactically incorrect and missing SMILES -were generated from other identifiers (e.g names, CAS numbers). Unique smiles -from the OpenBabel library [@OBoyle2011] were used for the identification of -duplicated structures. - -Studies with undefined or empty LOAEL entries were removed from the datasets. -LOAEL values were converted to mmol/kg_bw/day units. For prediction, validation -and visualisation purposes -log10 transformations are used. - -David: please check if we have missed something - -### Derived datasets - -Two derived datasets were obtained from the original datasets: - -The *test* dataset contains data of compounds that occur in both datasets. -Exact duplications of LOAEL values were removed, because it is very likely that -they originate from the same study. The test dataset has `r length(t$SMILES)` -LOAEL values for `r length(unique(t$SMILES))` unique chemical structures. - -The *combined* dataset is the union of the Mazzatorta and the Swiss Federal -Office dataset and it is used to build predictive models. Exact LOAEL -duplications were removed, as for the test dataset. The combined dataset has -`r length(c$SMILES)` LOAEL values for `r length(unique(c$SMILES))` unique -chemical structures. - -Algorithms ----------- - -In this study we are using the modular lazar (*la*zy *s*tructure -*a*ctivity *r*elationships) framework [@Maunz2013] for model -development and validation. - -lazar follows the following basic workflow: For a given chemical -structure lazar - -- searches in a database for similar structures (*neighbors*) -with experimental data, -- builds a local QSAR model with these neighbors -and -- uses this model to predict the unknown activity of the query -compound. - -This procedure resembles an automated version of *read across* -predictions in toxicology, in machine learning terms it would be -classified as a *k-nearest-neighbor* algorithm. - -Apart from this basic workflow lazar is completely modular and allows -the researcher to use any algorithm for similarity searches and -local QSAR modelling. Within this study we are using the following -algorithms: - -### Neighbor identification - -Similarity calculations are based on MolPrint2D fingerprints -[@doi:10.1021/ci034207y] from the OpenBabel chemoinformatics library -[@OBoyle2011]. - -The MolPrint2D fingerprint uses atom environments as molecular representation, -which resemble basically the chemical concept of functional groups. For each -atom in a molecule it represents the chemical environment using the atom types -of connected atoms. - -MolPrint2D fingerprints are generated dynamically from chemical structures and -do not rely on predefined lists of fragments (such as OpenBabel FP3, FP4 or -MACCs fingerprints or lists of toxocophores/toxicophobes). This has the -advantage the they may capture substructures of toxicological relevance that -are not included in other fingerprints. Preliminary experiments have shown -that predictions with MolPrint2D fingerprints are indeed more accurate than -other OpenBabel fingerprints. - -From MolPrint2D fingerprints we can construct a feature vector with all atom -environments of a compound, which can be used to calculate chemical -similarities. - -[//]: # https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format - -The chemical similarity between two compounds A and B is expressed as the -proportion between atom environments common in both structures $A \cap B$ and the -total number of atom environments $A \cup B$ (Jaccard/Tanimoto index, [@eq:jaccard]). - -$$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard} - -A threshold of $sim < 0.1$ is used for the identification of neighbors for -local QSAR models. Compounds with the same structure as the query structure -are eliminated from the neighbors to obtain an unbiased prediction. - -### Local QSAR models and predictions - -Only similar compounds (*neighbors*) are used for local QSAR models. In this -investigation we are using a weighted partial least squares regression (PLS) -algorithm for the prediction of quantitative properties. First all fingerprint -features with identical values across all neighbors are removed. The reamining -set of features is used as descriptors for creating a local weighted PLS model -with atom environments as descriptors and model similarities as weights. The -`plsr` function of the `pls` R package [@pls] is used for this purpose. -Finally the local PLS model is applied to predict the activity of the query -compound. - -If PLS modelling or prediction fails, the program resorts to using the weighted -mean of the neighbors LOAEL values, where the contribution of each neighbor is -weighted by its similarity to the query compound. - -### Applicability domain - -Christoph: TODO - -### Validation - -For the comparison of experimental variability with predictive accuracies we -are using a test set of compounds that occur in both datasets. The -*Mazzatorta*, *Swiss Federal Office* and *combined* datasets are used as -training data for read across predictions. In order to obtain unbiased -predictions *all* information from the test compound is removed from the -training set prior to predictions. This procedure is hardcoded into the -prediction algorithm in order to prevent validation errors. Traditional -10-fold crossvalidation results are provided as additional information for all -three models. - -TODO: treatment of duplicates - -Christoph: check if these specifications have changed at submission - -Results -======= - -### Dataset comparison - -Elena - -The main objective of this section is to compare the content of both -databases in terms of structural composition and LOAEL values, to -estimate the experimental variability of LOAEL values and to establish a -baseline for evaluating prediction performance. - - -##### Ches-Mapper analysis - -We applied the visualization tool CheS-Mapper (Chemical Space Mapping and Visualization in 3D, -http://ches-mapper.org, @Gütlein2012) to compare both datasets. CheS-Mapper can be used to analyze the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. It embeds a dataset into 3D space, such that compounds with similar feature values are close to each other. CheS-Mapper is generic and can be employed with different kinds of features. [@fig:ches-mapper-pc] shows an embedding that is based on physico-chemical (PC) descriptors: we determined that both datasets have very similar PC feature values. - -![Compounds from the Mazzatorta and the Swiss dataset are highlighted in red and green. Compounds that occur in both datasets are highlighted in magenta. In this example, CheS-Mapper applied a principal components analysis to map compounds according to their physico-chemical (PC) feature values into 3D space. Both datasets have in general similar PC feature values. As an exception, the Mazzatorta dataset includes most of the tiny compound structures: we have selected the 78 smallest compounds (with 10 atoms and less, marked with a blue box in the screen-shot) and found that 61 of these compounds occur in the Mazzatorta dataset, whereas only 19 are contained in the Swiss dataset (p-value 3.7E-7).](figure/pc-small-compounds-highlighted.png){#fig:ches-mapper-pc} - -We extended CheS-Mapper with a functionality to mine the same MolPrint2D features that are utilized for model building in this work. Applying a minimum frequency of 3 yields 760 distinguished MolPrint2D fragments for the composed dataset of 671 unique compounds. Again, a visual inspection confirmed that both datasets are structurally very similar. However, CheS-Mapper allows the detection of features that help to distinguish groups of selected compounds from the entire dataset. Hence, we found discriminating features for compounds that occur in only one of both datasets, and for the most active or in-active compounds (see [@tbl:molprint]). As an example, [@fig:ches-mapper-alert] shows 9 compounds that match a specific fragment (all other compounds in the dataset do not match this fragment) and have very low mean LOAEL values. - -| Selection | Num selected compounds | Feature name | Human-readable feature name | Feature values entire dataset | Feature values in selection | P-Value | -|------------|------------------------|----------------------------------------|--------------------------------------|-------------------------------|------------------------------|-----------------------| -| | | | | | | | -| Mazzatorta | 290 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 265× 'no-match', 25× 'match' | 0.005560996217776615 | -| Mazzatorta | 290 | 9;1-1-2;2-1-3;2-1-28; | O 1:C.2 2:C.ar,N.am | 629× 'no-match', 42× 'match' | 284× 'no-match', 6× 'match' | 0.006195320799272208 | -| Mazzatorta | 290 | 15;1-1-3;2-2-3; | Cl 1:C.ar 2:2xC.ar | 504× 'no-match', 167× 'match' | 240× 'no-match', 50× 'match' | 0.009255119323774763 | -| | | | | | | | -| Swiss | 226 | 16;1-1-3;2-2-3; | F 1:C.ar 2:2xC.ar | 630× 'no-match', 41× 'match' | 199× 'no-match', 27× 'match' | 0.004142648833225349 | -| Swiss | 226 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 225× 'no-match', 1× 'match' | 0.006101869043914521 | -| | | | | | | | -| low10 | 67 | 1;1-1-8;2-1-12; | C 1:O.3 2:P.3 | 642× 'no-match', 29× 'match' | 52× 'no-match', 15× 'match' | 2.599701232064433E-9 | -| low10 | 67 | 15;1-1-1;2-2-1;2-1-15; | Cl 1:C 2:2xC,Cl | 662× 'no-match', 9× 'match' | 59× 'no-match', 8× 'match' | 3.499196354894707E-8 | -| low10 | 67 | 1;1-1-1;1-1-8;2-1-12; | C 1:C,O.3 2:P.3 | 645× 'no-match', 26× 'match' | 54× 'no-match', 13× 'match' | 6.053371437442223E-8 | -| low10 | 67 | 2;1-1-1;1-1-2;2-3-1; | C.2 1:C,C.2 2:3xC | 663× 'no-match', 8× 'match' | 61× 'no-match', 6× 'match' | 8.936801443204523E-6 | -| low10 | 67 | 2;1-1-1;1-1-2;1-1-15;2-3-1;2-2-15; | C.2 1:C,C.2,Cl 2:3xC,2xCl | 665× 'no-match', 6× 'match' | 62× 'no-match', 5× 'match' | 2.3279183652191726E-5 | -| | | | | | | | -| high10 | 67 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 57× 'no-match', 10× 'match' | 1.4617532950766954E-4 | -| high10 | 67 | 3;1-2-3;2-1-1;2-2-3; | C.ar 1:2xC.ar 2:C,2xC.ar | 506× 'no-match', 165× 'match' | 64× 'no-match', 3× 'match' | 1.8132445228380423E-4 | -| high10 | 67 | 1;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9; | C 1:C,C.2 2:C,O.3,O | 668× 'no-match', 3× 'match' | 64× 'no-match', 3× 'match' | 4.598209084156757E-4 | -| high10 | 67 | 1;1-2-1;1-1-8;2-1-1;2-2-8; | C 1:2xC,O.3 2:C,2xO.3 | 668× 'no-match', 3× 'match' | 64× 'no-match', 3× 'match' | 4.598209084156757E-4 | -| high10 | 67 | 3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-8;2-1-9; | C.ar 1:C.2,2xC.ar 2:C.2,2xC.ar,O.3,O | 662× 'no-match', 9× 'match' | 62× 'no-match', 5× 'match' | 4.613813663041366E-4 | - -: Significant MolPrint2D features. The listed features help to distinguish a selection of compounds from the entire dataset (of 671 compounds). We selected compounds that occur in only one of the two datasets, or the top 10 percent of all compounds with the lowest/highest LOAEL values (the mean LOAEL value was computed when a compound occurs in both dataset or was measured multiple times). For each set of selected compounds, we listed the top five most significant fragments with p-value < 0.01 (if available, otherwise less fragments). The MolPrint2D fragments are circular fragments that consist of a center atom, and to layers of neighboring atoms. {#tbl:molprint} - -![A CheS-Mapper screen-shot showing 9 compounds that match the MolPrint2D fragment 15;1-1-1;2-2-1;2-1-15; (as SMILES syntax: ClC(C)Cl). Apart from the selected compound (blue box), the other 8 compounds belong to the top 10 percent of compounds with the lowest LOAEL values. I.e., this feature can be regarded as a structural alert in our dataset, as it is matched by only 9 compounds in the entire dataset and 8 of these compounds are highly active.](figure/matching-ClC(C)Cl.png){#fig:ches-mapper-alert} - -##### Distribution of functional groups - -```{r echo=F} -fg = read.csv('data/functional-groups.csv',head=F) -``` - -In order to confirm the results of CheS-Mapper analysis we have evaluated the -frequency of `r length(fg$V1)` functional groups from the OpenBabel FP4 -fingerprint. [@fig:fg] shows the frequency of selected functional groups in -both datasets. The complete table for all functional groups can be found in the -data directory of the supplemental material (`data/functional-groups.csv`). - -![Frequency of functional groups.](figure/functional-groups.pdf){#fig:fg} - -### Experimental variability versus prediction uncertainty - -Duplicated LOAEL values can be found in both datasets and there is a -substantial number of `r length(unique(t$SMILES))` compounds occurring in both -datasets. These duplicates allow us to estimate the variability of -experimental results within individual datasets and between datasets. - -##### Intra dataset variability - -```{r echo=F} -m.dupsmi = unique(m$SMILES[duplicated(m$SMILES)]) -s.dupsmi = unique(s$SMILES[duplicated(s$SMILES)]) - -m.dup = m[m$SMILES %in% m.dupsmi,] -s.dup = s[s$SMILES %in% s.dupsmi,] - -m.dupnr = length(m.dupsmi) -s.dupnr = length(s.dupsmi) - -m.dup$var = ave(-log10(m.dup$LOAEL),m.dup$SMILES,FUN=var) -s.dup$var = ave(-log10(s.dup$LOAEL),s.dup$SMILES,FUN=var) - -p = t.test(m.dup$var,s.dup$var)$p.value -``` - -The Mazzatorta dataset has `r length(m$SMILES)` LOAEL values for `r length(levels(m$SMILES))` unique structures, `r m.dupnr` compounds have multiple measurements with an average variance of `r round(mean(m.dup$var,na.rm=T),2)` log10 units [@fig:intra]. - -The Swiss Federal Office dataset has `r length(s$SMILES)` rat LOAEL values for `r length(levels(s$SMILES))` unique structures, `r s.dupnr` compounds have multiple measurements with a similar variance (average `r round(mean(s.dup$var),2)` log10 units). Variances of both datasets do not show a statistically significant difference with a -p-value (t-test) of `r round(p,2)`. - -![Distribution and variability of LOAEL values in both datasets: Each vertical line represents a compound, dots are individual LOAEL values.](figure/dataset-variability.pdf){#fig:intra} - -##### Inter dataset variability - -[@fig:comp] shows the experimental LOAEL variability of compounds occurring in both datasets (i.e. the *test* dataset) colored in red (experimental). This is the baseline reference for the comparison with predicted values. - -##### LOAEL correlation between datasets - -```{r echo=F} -data <- read.csv("data/median-correlation.csv",header=T) -cor <- cor.test(-log(data$mazzatorta),-log(data$swiss)) -median.p <- cor$p.value -median.r.square <- round(rsquare(-log(data$mazzatorta),-log(data$swiss)),2) -median.rmse <- round(rmse(-log(data$mazzatorta),-log(data$swiss)),2) -``` - -[@fig:corr] depicts the correlation between LOAEL values from both datasets. As both datasets contain duplicates we are using medians for the correlation plot and statistics. Please note that the aggregation of duplicated measurements into a single value hides a substantial portion of the real experimental variability. -Correlation analysis shows a -significant (p-value < 2.2e-16) correlation between the experimental data in both datasets with r\^2: `r round(median.r.square,2)`, RMSE: `r round(median.rmse,2)` - -### Local QSAR models - -In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (`r length(t$SMILES)` measurements, `r length(unique(t$SMILES))` compounds). - -The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data for building `lazar` read across models. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@fig:comp] summarizes the results: - -![Comparison of experimental with predicted LOAEL values, each vertical line represents a compound, dots are individual measurements (red) or predictions (green).](figure/test-prediction.pdf){#fig:comp} - -```{r echo=F} -combined = read.csv("data/combined-test-predictions.csv",header=T) -combined.r_square = round(rsquare(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2) -combined.rmse = round(rmse(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2) -``` - -TODO: nr unpredicted, nr predictions outside of experimental values - -Correlation analysis has been perfomed between individual predictions and the median of exprimental data. -All correlations are statistically highly significant with a p-value < 2.2e-16. -These results are presented in [@fig:corr] and [@tbl:cv]. Please bear in mind that the aggregation of experimental data into a single value actually hides experimental variability. - -Training data | $r^2$ | RMSE ---------------|---------------------------|------------------------- -Experimental | `r median.r.square` | `r median.rmse` -Combined | `r combined.r_square` | `r combined.rmse` - -: Comparison of model predictions with experimental variability. {#tbl:common-pred} - -![Correlation of experimental with predicted LOAEL values (test set)](figure/test-correlation.pdf){#fig:corr} - -```{r echo=F} -combined = read.csv("data/combined-cv.csv",header=T) -cv.combined.r_square = round(rsquare(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2) -cv.combined.rmse = round(rmse(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2) -``` -TODO: repeated CV - -Traditional 10-fold cross-validation results are summarised in [@tbl:cv] and [@fig:cv]. -All correlations are statistically highly significant with a p-value < 2.2e-16. - -Training dataset | $r^2$ | RMSE ------------------|-------|------ -Combined | `r round(cv.combined.r_square,2)` | `r round(cv.combined.rmse,2)` - -: 10-fold crossvalidation results {#tbl:cv} - - -![Correlation of experimental with predicted LOAEL values (10-fold crossvalidation)](figure/crossvalidation.pdf){#fig:cv} - - -Discussion -========== - -Elena + Benoit - -- both datasets are structurally similar -- LOAEL values have similar variability in both datasets -- the Mazzatorta dataset has a small portion of very toxic compounds (low LOAEL, high -log10(LOAEL)) -- lazar read across predictions fall within the experimental variability of LOAEL values -- predictions are slightly less accurate at extreme (high/low) LOAEL values, this can be explained by the algorithms used -- the original Mazzatorta paper has "better" results (R^2 0.54, RMSE 0.7) , but the model is likely to be overfitted (using genetic algorithms for feature selection *prior* to crossvalidation must lead to overfitted models) -- beware of over-optimisations and the race for "better" validation results - -Summary -======= - -References -========== diff --git a/paper/loael.html b/paper/loael.html deleted file mode 100644 index 95932e1..0000000 --- a/paper/loael.html +++ /dev/null @@ -1,55 +0,0 @@ -

================================================================================================================================ lazar read across models for lowest adverse effect levels: A comparison of experimental variability with read across predictions ================================================================================================================================

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Christoph Helma, David Vorgrimmler, Martin Guetlein, Denis Gebele, Elena Lo Piparo

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in silico toxicology gmbh, Rastatterstrasse 41, 4051 Basel, Switzerland

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Introduction

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The main objectives of this study are

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Methods

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Data

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Mazzatorta dataset

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Swiss dataset

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Preprocessing

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Missing and invalid SMILES Unfortunately no identifier is complete across all compound therefore we focused on SMILES. Missing SMILES were generated from other identifiers when available.

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study type/ table rat_chron mouse_chron multigen missing SMILES 35 27 31 invalid SMILES 9 6 9 corrected SMILES 44 33 40 Detailed tables: https://docs.google.com/spreadsheets/d/14P8F-3iX5gr5FbN7oSeuwabUOr_xdDhhr5KwiUX6LXY/edit?usp=sharing

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Algorithms

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For this study we are using the modular lazar (lazy structure activity relationships) framework (helma..) for model development and validation.

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lazar follows the following basic workflow: For a given chemical structure it searches in a database for similar structures (neighbors) with experimental data, builds a local (Q)SAR model with these neighbors and uses this model to predict the unknown activity of the query compound. This procedure resembles an automated version of read across predictions in toxicology, in machine learning terms it would be classified as a k-nearest-neighbor algorithm.

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Apart from this basic workflow lazar is completely modular and allows the researcher to use any algorithm for neighbor identification and local (Q)SAR modelling. Within this study we are using the following algorithms:

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Neighbor identification

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Similarity calculations are based on TODO fingerprints (Bender 2003) from the OpenBabel chemoinformatics library (TODO). The TODO fingerprint uses atom environments as molecular representation, which resemble basically the chemical concept of functional groups. For each atom in a molecule the atom types of connected atoms are recorded. The same procedure is repeated for connected atoms up to a given distance of chemical bonds. From this data a vector with atom type counts at a given distance from the central atom is constructed. These vectors are used to calculate chemical similarities.

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TODO: example???

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Similarities are expressed as Tanimoto index

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TODO: Jaquard index? TODO: formula TODO: similarity threshold

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Such a In machine learning

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The main advantage of TODO fingerprints in comparison to fingerprints with predefined substructures such as MACCs fingerprints (TODO) is that

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TODO; toxicological relevance

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Preliminary experiments have shown that predictions with TODO fingerprints are more accurate than fingerprints with predefined substructures (OpenBabel FP TODO) fingerprints, which is in agreement with findings in the literature (TOCDO cite).

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Local (Q)SAR models

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As soon as neighbors for a query compound have been identified, we can use their experimental LOAEL values to predict the activity of the untested compound. In this case we are using the weighted mean (TODO median?) of the neighbors LOAEL values, where the contribution of each neighbor is weighted by its similarity to the query compound.

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Validation

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Results

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Dataset comparison

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Structural composition

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Ches-Mapper analysis
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Distribution of functional groups
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LOAEL values

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Intra dataset variability
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p-value: 0.4750771581019402

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.. image:: loael-dataset-comparison-all-compounds.pdf

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Inter dataset variability
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.. image:: loael-dataset-comparison-common-compounds.pdf

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LOAEL correlation between datasets
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using means

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.. image:: loael-dataset-correlation.pdf

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with "identical" values

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r^2: 0.6106457754533314 RMSE: 1.2228212261024438 MAE: 0.801626064534318

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Read across predictions

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Discussion

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Chemical similarity

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LOAEL variability

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Predictive performance

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diff --git a/paper/loael.md b/paper/loael.md deleted file mode 100644 index a1707ad..0000000 --- a/paper/loael.md +++ /dev/null @@ -1,353 +0,0 @@ ---- -author: | - Christoph Helma^1^, David Vorgrimmler^1^, Denis Gebele^1^, Martin Gütlein^2^, Benoit Schilter^3^, Elena Lo Piparo^3^ -title: | - Modeling Chronic Toxicity: A comparison of experimental variability with read across predictions -include-before: ^1^ in silico toxicology gmbh, Basel, Switzerland\newline^2^ Inst. f. Computer Science, Johannes Gutenberg Universität Mainz, Germany\newline^3^ Chemical Food Safety Group, Nestlé Research Center, Lausanne, Switzerland -keywords: (Q)SAR, read-across, LOAEL -date: \today -abstract: " " -documentclass: achemso -bibliography: references.bibtex -bibliographystyle: achemso -figPrefix: Figure -eqnPrefix: Equation -tblPrefix: Table -output: - pdf_document: - fig_caption: yes -... - - - -Introduction -============ - -Elena + Benoit - -The quality and reproducibility of (Q)SAR and read-across predictions is a controversial topic in the toxicological risk-assessment community. Although model predictions can be validated with various procedures it is rarely possible to put the results into the context of experimental variability, because replicate experiments are rarely available. - -With missing information about the variability of experimental toxicity data it is hard to judge the performance of predictive models and it is tempting for model developments to use aggressive model optimisation methods that lead to impressive validation results, but also to overfitted models with little practical relevance. - -In this study we intent to compare model predictions with experimental variability with chronic oral rat lowest adverse effect levels (LOAEL) as toxicity endpoint. -We are using two datasets, one from [@mazzatorta08] (*Mazzatorta* dataset) and one from the Swiss Federal Office of TODO (*Swiss Federal Office* dataset). - -Elena: do you have a reference and the name of the department? - - - -155 compounds are common in both datasets and we use them as a test set in our investigation. For this test set we will - -- compare the structural diversity of both datasets -- compare the LOAEL values in both datasets -- build prediction models based on the Mazzatorta, Swiss Federal Office datasets and a combination of both -- predict LOAELs of the training set -- compare predictions with experimental variability - -With this investigation we also want to support the idea of reproducible research, by providing all datasets and programs that have been used to generate this manuscript under a TODO license. - -A self-contained docker image with all program dependencies required for the reproduction of these results is available from TODO. - -Source code and datasets for the reproduction of this manuscript can be downloaded from the GitHub repository TODO. The lazar framework [@Maunz2013] is also available under a GPL License from https://github.com/opentox/lazar. - -TODO: github tags - -Elena: please check if this is publication strategy is ok for the Swiss Federal Office - -Materials and Methods -===================== - -Datasets --------- - -### Mazzatorta dataset - -The first dataset (*Mazzatorta* dataset for further reference) originates from -the publication of [@mazzatorta08]. It contains chronic (> 180 days) lowest -observed effect levels (LOAEL) for rats (*Rattus norvegicus*) after oral -(gavage, diet, drinking water) administration. The Mazzatorta dataset consists -of 567 LOAEL values for 445 unique -chemical structures. - -### Swiss Federal Office dataset - -Elena + Swiss Federal Office contribution (input) - -The Swiss Federal Office dataset consists of 493 LOAEL values -for 381 unique chemical structures. - -### Preprocessing - -Chemical structures in both datasets were initially represented as SMILES -strings [@doi:10.1021/ci00057a005]. Syntactically incorrect and missing SMILES -were generated from other identifiers (e.g names, CAS numbers). Unique smiles -from the OpenBabel library [@OBoyle2011] were used for the identification of -duplicated structures. - -Studies with undefined or empty LOAEL entries were removed from the datasets. -LOAEL values were converted to mmol/kg_bw/day units. For prediction, validation -and visualisation purposes -log10 transformations are used. - -David: please check if we have missed something - -### Derived datasets - -Two derived datasets were obtained from the original datasets: - -The *test* dataset contains data of compounds that occur in both datasets. -Exact duplications of LOAEL values were removed, because it is very likely that -they originate from the same study. The test dataset has 375 -LOAEL values for 155 unique chemical structures. - -The *combined* dataset is the union of the Mazzatorta and the Swiss Federal -Office dataset and it is used to build predictive models. Exact LOAEL -duplications were removed, as for the test dataset. The combined dataset has -998 LOAEL values for 671 unique -chemical structures. - -Algorithms ----------- - -In this study we are using the modular lazar (*la*zy *s*tructure -*a*ctivity *r*elationships) framework [@Maunz2013] for model -development and validation. - -lazar follows the following basic workflow: For a given chemical -structure lazar - -- searches in a database for similar structures (*neighbors*) -with experimental data, -- builds a local QSAR model with these neighbors -and -- uses this model to predict the unknown activity of the query -compound. - -This procedure resembles an automated version of *read across* -predictions in toxicology, in machine learning terms it would be -classified as a *k-nearest-neighbor* algorithm. - -Apart from this basic workflow lazar is completely modular and allows -the researcher to use any algorithm for similarity searches and -local QSAR modelling. Within this study we are using the following -algorithms: - -### Neighbor identification - -Similarity calculations are based on MolPrint2D fingerprints -[@doi:10.1021/ci034207y] from the OpenBabel chemoinformatics library -[@OBoyle2011]. - -The MolPrint2D fingerprint uses atom environments as molecular representation, -which resemble basically the chemical concept of functional groups. For each -atom in a molecule it represents the chemical environment using the atom types -of connected atoms. - -MolPrint2D fingerprints are generated dynamically from chemical structures and -do not rely on predefined lists of fragments (such as OpenBabel FP3, FP4 or -MACCs fingerprints or lists of toxocophores/toxicophobes). This has the -advantage the they may capture substructures of toxicological relevance that -are not included in other fingerprints. Preliminary experiments have shown -that predictions with MolPrint2D fingerprints are indeed more accurate than -other OpenBabel fingerprints. - -From MolPrint2D fingerprints we can construct a feature vector with all atom -environments of a compound, which can be used to calculate chemical -similarities. - -[//]: # https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format - -The chemical similarity between two compounds A and B is expressed as the -proportion between atom environments common in both structures $A \cap B$ and the -total number of atom environments $A \cup B$ (Jaccard/Tanimoto index, [@eq:jaccard]). - -$$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard} - -A threshold of $sim < 0.1$ is used for the identification of neighbors for -local QSAR models. Compounds with the same structure as the query structure -are eliminated from the neighbors to obtain an unbiased prediction. - -### Local QSAR models and predictions - -Only similar compounds (*neighbors*) are used for local QSAR models. In this -investigation we are using a weighted partial least squares regression (PLS) -algorithm for the prediction of quantitative properties. First all fingerprint -features with identical values across all neighbors are removed. The reamining -set of features is used as descriptors for creating a local weighted PLS model -with atom environments as descriptors and model similarities as weights. The -`plsr` function of the `pls` R package [@pls] is used for this purpose. -Finally the local PLS model is applied to predict the activity of the query -compound. - -If PLS modelling or prediction fails, the program resorts to using the weighted -mean of the neighbors LOAEL values, where the contribution of each neighbor is -weighted by its similarity to the query compound. - -### Applicability domain - -Christoph: TODO - -### Validation - -For the comparison of experimental variability with predictive accuracies we -are using a test set of compounds that occur in both datasets. The -*Mazzatorta*, *Swiss Federal Office* and *combined* datasets are used as -training data for read across predictions. In order to obtain unbiased -predictions *all* information from the test compound is removed from the -training set prior to predictions. This procedure is hardcoded into the -prediction algorithm in order to prevent validation errors. Traditional -10-fold crossvalidation results are provided as additional information for all -three models. - -TODO: treatment of duplicates - -Christoph: check if these specifications have changed at submission - -Results -======= - -### Dataset comparison - -Elena - -The main objective of this section is to compare the content of both -databases in terms of structural composition and LOAEL values, to -estimate the experimental variability of LOAEL values and to establish a -baseline for evaluating prediction performance. - - -##### Ches-Mapper analysis - -We applied the visualization tool CheS-Mapper (Chemical Space Mapping and Visualization in 3D, -http://ches-mapper.org, @Gütlein2012) to compare both datasets. CheS-Mapper can be used to analyze the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. It embeds a dataset into 3D space, such that compounds with similar feature values are close to each other. CheS-Mapper is generic and can be employed with different kinds of features. [@fig:ches-mapper-pc] shows an embedding that is based on physico-chemical (PC) descriptors: we determined that both datasets have very similar PC feature values. - -![Compounds from the Mazzatorta and the Swiss dataset are highlighted in red and green. Compounds that occur in both datasets are highlighted in magenta. In this example, CheS-Mapper applied a principal components analysis to map compounds according to their physico-chemical (PC) feature values into 3D space. Both datasets have in general similar PC feature values. As an exception, the Mazzatorta dataset includes most of the tiny compound structures: we have selected the 78 smallest compounds (with 10 atoms and less, marked with a blue box in the screen-shot) and found that 61 of these compounds occur in the Mazzatorta dataset, whereas only 19 are contained in the Swiss dataset (p-value 3.7E-7).](figure/pc-small-compounds-highlighted.png){#fig:ches-mapper-pc} - -We extended CheS-Mapper with a functionality to mine the same MolPrint2D features that are utilized for model building in this work. Applying a minimum frequency of 3 yields 760 distinguished MolPrint2D fragments for the composed dataset of 671 unique compounds. Again, a visual inspection confirmed that both datasets are structurally very similar. However, CheS-Mapper allows the detection of features that help to distinguish groups of selected compounds from the entire dataset. Hence, we found discriminating features for compounds that occur in only one of both datasets, and for the most active or in-active compounds (see [@tbl:molprint]). As an example, [@fig:ches-mapper-alert] shows 9 compounds that match a specific fragment (all other compounds in the dataset do not match this fragment) and have very low mean LOAEL values. - -| Selection | Num selected compounds | Feature name | Human-readable feature name | Feature values entire dataset | Feature values in selection | P-Value | -|------------|------------------------|----------------------------------------|--------------------------------------|-------------------------------|------------------------------|-----------------------| -| | | | | | | | -| Mazzatorta | 290 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 265× 'no-match', 25× 'match' | 0.005560996217776615 | -| Mazzatorta | 290 | 9;1-1-2;2-1-3;2-1-28; | O 1:C.2 2:C.ar,N.am | 629× 'no-match', 42× 'match' | 284× 'no-match', 6× 'match' | 0.006195320799272208 | -| Mazzatorta | 290 | 15;1-1-3;2-2-3; | Cl 1:C.ar 2:2xC.ar | 504× 'no-match', 167× 'match' | 240× 'no-match', 50× 'match' | 0.009255119323774763 | -| | | | | | | | -| Swiss | 226 | 16;1-1-3;2-2-3; | F 1:C.ar 2:2xC.ar | 630× 'no-match', 41× 'match' | 199× 'no-match', 27× 'match' | 0.004142648833225349 | -| Swiss | 226 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 225× 'no-match', 1× 'match' | 0.006101869043914521 | -| | | | | | | | -| low10 | 67 | 1;1-1-8;2-1-12; | C 1:O.3 2:P.3 | 642× 'no-match', 29× 'match' | 52× 'no-match', 15× 'match' | 2.599701232064433E-9 | -| low10 | 67 | 15;1-1-1;2-2-1;2-1-15; | Cl 1:C 2:2xC,Cl | 662× 'no-match', 9× 'match' | 59× 'no-match', 8× 'match' | 3.499196354894707E-8 | -| low10 | 67 | 1;1-1-1;1-1-8;2-1-12; | C 1:C,O.3 2:P.3 | 645× 'no-match', 26× 'match' | 54× 'no-match', 13× 'match' | 6.053371437442223E-8 | -| low10 | 67 | 2;1-1-1;1-1-2;2-3-1; | C.2 1:C,C.2 2:3xC | 663× 'no-match', 8× 'match' | 61× 'no-match', 6× 'match' | 8.936801443204523E-6 | -| low10 | 67 | 2;1-1-1;1-1-2;1-1-15;2-3-1;2-2-15; | C.2 1:C,C.2,Cl 2:3xC,2xCl | 665× 'no-match', 6× 'match' | 62× 'no-match', 5× 'match' | 2.3279183652191726E-5 | -| | | | | | | | -| high10 | 67 | 8;1-1-3;2-2-3; | O.3 1:C.ar 2:2xC.ar | 643× 'no-match', 28× 'match' | 57× 'no-match', 10× 'match' | 1.4617532950766954E-4 | -| high10 | 67 | 3;1-2-3;2-1-1;2-2-3; | C.ar 1:2xC.ar 2:C,2xC.ar | 506× 'no-match', 165× 'match' | 64× 'no-match', 3× 'match' | 1.8132445228380423E-4 | -| high10 | 67 | 1;1-1-1;1-1-2;2-1-1;2-1-8;2-1-9; | C 1:C,C.2 2:C,O.3,O | 668× 'no-match', 3× 'match' | 64× 'no-match', 3× 'match' | 4.598209084156757E-4 | -| high10 | 67 | 1;1-2-1;1-1-8;2-1-1;2-2-8; | C 1:2xC,O.3 2:C,2xO.3 | 668× 'no-match', 3× 'match' | 64× 'no-match', 3× 'match' | 4.598209084156757E-4 | -| high10 | 67 | 3;1-1-2;1-2-3;2-1-2;2-2-3;2-1-8;2-1-9; | C.ar 1:C.2,2xC.ar 2:C.2,2xC.ar,O.3,O | 662× 'no-match', 9× 'match' | 62× 'no-match', 5× 'match' | 4.613813663041366E-4 | - -: Significant MolPrint2D features. The listed features help to distinguish a selection of compounds from the entire dataset (of 671 compounds). We selected compounds that occur in only one of the two datasets, or the top 10 percent of all compounds with the lowest/highest LOAEL values (the mean LOAEL value was computed when a compound occurs in both dataset or was measured multiple times). For each set of selected compounds, we listed the top five most significant fragments with p-value < 0.01 (if available, otherwise less fragments). The MolPrint2D fragments are circular fragments that consist of a center atom, and to layers of neighboring atoms. {#tbl:molprint} - -![A CheS-Mapper screen-shot showing 9 compounds that match the MolPrint2D fragment 15;1-1-1;2-2-1;2-1-15; (as SMILES syntax: ClC(C)Cl). Apart from the selected compound (blue box), the other 8 compounds belong to the top 10 percent of compounds with the lowest LOAEL values. I.e., this feature can be regarded as a structural alert in our dataset, as it is matched by only 9 compounds in the entire dataset and 8 of these compounds are highly active.](figure/matching-ClC(C)Cl.png){#fig:ches-mapper-alert} - -##### Distribution of functional groups - - - -In order to confirm the results of CheS-Mapper analysis we have evaluated the -frequency of 141 functional groups from the OpenBabel FP4 -fingerprint. [@fig:fg] shows the frequency of selected functional groups in -both datasets. The complete table for all functional groups can be found in the -data directory of the supplemental material (`data/functional-groups.csv`). - -![Frequency of functional groups.](figure/functional-groups.pdf){#fig:fg} - -### Experimental variability versus prediction uncertainty - -Duplicated LOAEL values can be found in both datasets and there is a -substantial number of 155 compounds occurring in both -datasets. These duplicates allow us to estimate the variability of -experimental results within individual datasets and between datasets. - -##### Intra dataset variability - - - -The Mazzatorta dataset has 567 LOAEL values for 445 unique structures, 93 compounds have multiple measurements with an average variance of 0.19 log10 units [@fig:intra]. - -The Swiss Federal Office dataset has 493 rat LOAEL values for 381 unique structures, 91 compounds have multiple measurements with a similar variance (average 0.15 log10 units). Variances of both datasets do not show a statistically significant difference with a -p-value (t-test) of 0.25. - -![Distribution and variability of LOAEL values in both datasets: Each vertical line represents a compound, dots are individual LOAEL values.](figure/dataset-variability.pdf){#fig:intra} - -##### Inter dataset variability - -[@fig:comp] shows the experimental LOAEL variability of compounds occurring in both datasets (i.e. the *test* dataset) colored in red (experimental). This is the baseline reference for the comparison with predicted values. - -##### LOAEL correlation between datasets - - - -[@fig:corr] depicts the correlation between LOAEL values from both datasets. As both datasets contain duplicates we are using medians for the correlation plot and statistics. Please note that the aggregation of duplicated measurements into a single value hides a substantial portion of the real experimental variability. -Correlation analysis shows a -significant (p-value < 2.2e-16) correlation between the experimental data in both datasets with r\^2: 0.49, RMSE: 1.41 - -### Local QSAR models - -In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (375 measurements, 155 compounds). - -The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data for building `lazar` read across models. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@fig:comp] summarizes the results: - -![Comparison of experimental with predicted LOAEL values, each vertical line represents a compound, dots are individual measurements (red) or predictions (green).](figure/test-prediction.pdf){#fig:comp} - - - -TODO: nr unpredicted, nr predictions outside of experimental values - -Correlation analysis has been perfomed between individual predictions and the median of exprimental data. -All correlations are statistically highly significant with a p-value < 2.2e-16. -These results are presented in [@fig:corr] and [@tbl:cv]. Please bear in mind that the aggregation of experimental data into a single value actually hides experimental variability. - -Training data | $r^2$ | RMSE ---------------|---------------------------|------------------------- -Experimental | 0.49 | 1.41 -Combined | 0.34 | 1.51 - -: Comparison of model predictions with experimental variability. {#tbl:common-pred} - -![Correlation of experimental with predicted LOAEL values (test set)](figure/test-correlation.pdf){#fig:corr} - - -TODO: repeated CV - -Traditional 10-fold cross-validation results are summarised in [@tbl:cv] and [@fig:cv]. -All correlations are statistically highly significant with a p-value < 2.2e-16. - -Training dataset | $r^2$ | RMSE ------------------|-------|------ -Combined | 0.32 | 1.96 - -: 10-fold crossvalidation results {#tbl:cv} - - -![Correlation of experimental with predicted LOAEL values (10-fold crossvalidation)](figure/crossvalidation.pdf){#fig:cv} - - -Discussion -========== - -Elena + Benoit - -- both datasets are structurally similar -- LOAEL values have similar variability in both datasets -- the Mazzatorta dataset has a small portion of very toxic compounds (low LOAEL, high -log10(LOAEL)) -- lazar read across predictions fall within the experimental variability of LOAEL values -- predictions are slightly less accurate at extreme (high/low) LOAEL values, this can be explained by the algorithms used -- the original Mazzatorta paper has "better" results (R^2 0.54, RMSE 0.7) , but the model is likely to be overfitted (using genetic algorithms for feature selection *prior* to crossvalidation must lead to overfitted models) -- beware of over-optimisations and the race for "better" validation results - -Summary -======= - -References -========== diff --git a/paper/loael.pdf b/paper/loael.pdf deleted file mode 100644 index 5867b20..0000000 Binary files a/paper/loael.pdf and /dev/null differ diff --git a/paper/references.bibtex b/paper/references.bibtex deleted file mode 100644 index 735a52f..0000000 --- a/paper/references.bibtex +++ /dev/null @@ -1,116 +0,0 @@ -@Article{Gütlein2012, -AUTHOR = {Gütlein, Martin and Karwath, Andreas and Kramer, Stefan}, -TITLE = {CheS-Mapper - Chemical Space Mapping and Visualization in 3D}, -JOURNAL = {Journal of Cheminformatics}, -VOLUME = {4}, -YEAR = {2012}, -NUMBER = {1}, -PAGES = {7}, -URL = {http://www.jcheminf.com/content/4/1/7}, -DOI = {10.1186/1758-2946-4-7}, -PubMedID = {22424447}, -ISSN = {1758-2946}, -ABSTRACT = {Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. To that respect, visualization tools can help to better comprehend the underlying correlations. Our recently developed 3D molecular viewer CheS-Mapper (Chemical Space Mapper) divides large datasets into clusters of similar compounds and consequently arranges them in 3D space, such that their spatial proximity reflects their similarity. The user can indirectly determine similarity, by selecting which features to employ in the process. The tool can use and calculate different kind of features, like structural fragments as well as quantitative chemical descriptors. These features can be highlighted within CheS-Mapper, which aids the chemist to better understand patterns and regularities and relate the observations to established scientific knowledge. As a final function, the tool can also be used to select and export specific subsets of a given dataset for further analysis.}, -} - -@article{doi:10.1021/ci034207y, -author = {Andreas Bender and Hamse Y. Mussa, and and Robert C. Glen and Stephan Reiling}, -title = {Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier}, -journal = {Journal of Chemical Information and Computer Sciences}, -volume = {44}, -number = {1}, -pages = {170-178}, -year = {2004}, -doi = {10.1021/ci034207y}, - note ={PMID: 14741025}, - -URL = { - http://dx.doi.org/10.1021/ci034207y - -}, -eprint = { - http://dx.doi.org/10.1021/ci034207y - -} - -} - - -@article{Maunz2013, - doi = {10.3389/fphar.2013.00038}, - url = {http://dx.doi.org/10.3389/fphar.2013.00038}, - year = {2013}, - publisher = {Frontiers Media {SA}}, - volume = {4}, - author = {Andreas Maunz and Martin G\"{u}tlein and Micha Rautenberg and David Vorgrimmler and Denis Gebele and Christoph Helma}, - title = {lazar: a modular predictive toxicology framework}, - journal = {Frontiers in Pharmacology} -} - - - - -@article{doi:10.1021/ci00057a005, -author = {David Weininger}, -title = {SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules}, -journal = {Journal of Chemical Information and Computer Sciences}, -volume = {28}, -number = {1}, -pages = {31-36}, -year = {1988}, -doi = {10.1021/ci00057a005}, - -URL = { - http://dx.doi.org/10.1021/ci00057a005 - -}, -eprint = { - http://dx.doi.org/10.1021/ci00057a005 - -} - -} - -@article{OBoyle2011, - doi = {10.1186/1758-2946-3-33}, - url = {http://dx.doi.org/10.1186/1758-2946-3-33}, - year = {2011}, - publisher = {Springer Science and Business Media}, - volume = {3}, - number = {1}, - pages = {33}, - author = {Noel M OBoyle and Michael Banck and Craig A James and Chris Morley and Tim Vandermeersch and Geoffrey R Hutchison}, - title = {Open Babel: An open chemical toolbox}, - journal = {Journal of Cheminformatics} -} - -@article{mazzatorta08, -author = {Paolo Mazzatorta and Manuel Dominguez Estevez and Myriam Coulet and Benoit Schilter}, -title = {Modeling Oral Rat Chronic Toxicity}, -journal = {Journal of Chemical Information and Modeling}, -volume = {48}, -number = {10}, -pages = {1949-1954}, -year = {2008}, -doi = {10.1021/ci8001974}, - note ={PMID: 18803370}, - -URL = { - http://dx.doi.org/10.1021/ci8001974 - -}, -eprint = { - http://dx.doi.org/10.1021/ci8001974 - -} - -} - -@Manual{pls, - title = {pls: Partial Least Squares and Principal Component Regression}, - author = {Bjørn-Helge Mevik and Ron Wehrens and Kristian Hovde Liland}, - year = {2015}, - note = {R package version 2.5-0}, - url = {https://CRAN.R-project.org/package=pls}, - } - diff --git a/paper/test-correlation-plot.R b/paper/test-correlation-plot.R deleted file mode 100644 index b8cbb76..0000000 --- a/paper/test-correlation-plot.R +++ /dev/null @@ -1,15 +0,0 @@ -library(ggplot2) -library(grid) -library(gridExtra) - -experimental <- read.csv("data/median-correlation.csv",header=T) -p1 = qplot(-log10(mazzatorta),-log10(swiss),data=experimental,xlab="-log10(LOAEL Mazzatorta median)",ylab="-log10(LOAEL Swiss Federal Office median)",main="Experimental data") + geom_point() + geom_abline(intercept=0.0) + xlim(-1,4) + ylim(-1,4) - -combined = read.csv("data/combined-test-predictions.csv",header=T) - -p2 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=combined,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Combined") + geom_point() + geom_abline(intercept=0.0) + xlim(-1,4) + ylim(-1,4) - -pdf('figure/test-correlation.pdf') -grid.arrange(p1,p2,ncol=1) -dev.off() - diff --git a/paper/test-prediction-plot.R b/paper/test-prediction-plot.R deleted file mode 100644 index d1d6acb..0000000 --- a/paper/test-prediction-plot.R +++ /dev/null @@ -1,21 +0,0 @@ -library(ggplot2) - -combined = read.csv("data/combined-test-predictions.csv",header=T) -test <- read.csv("data/test.csv",header=T) -n = c("SMILES","LOAEL","Source") - -data = data.frame(factor(test$SMILES),test$LOAEL,factor(test$Dataset)) -names(data) = n -data$Type = "experimental" -comb = data.frame(factor(combined$SMILES),combined$LOAEL_predicted,factor(combined$Dataset)) -names(comb) = n -comb$Type = "predicted" -data = rbind(data,comb) -data$LOAEL = -log(data$LOAEL) -data$SMILES <- reorder(data$SMILES,data$LOAEL) -#img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),shape=Source,color=Type)) -img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Type)) -img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) -img <- img + geom_point() - -ggsave(file='figure/test-prediction.pdf', plot=img,width=12, height=8) diff --git a/paper/test-validation.rb b/paper/test-validation.rb deleted file mode 100644 index 5edd6e6..0000000 --- a/paper/test-validation.rb +++ /dev/null @@ -1,26 +0,0 @@ -require_relative "include.rb" - -test = Dataset.from_csv_file(File.join(DATA,"test.csv")) - -file = File.join(DATA,ARGV[0]) -dataset = Dataset.from_csv_file file -model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression") -#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") -#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average") -validation = RegressionValidation.create model, dataset, test -csv_file = file.sub(".csv","-test-predictions.csv") -id_file = file.sub(".csv","-test-predictions.id") -File.open(id_file,"w+"){|f| f.puts validation.id} -name = File.basename(ARGV[0],".csv") - -data = [] -validation.predictions.each do |p| - data << [Compound.find(p[0]).smiles, p[1].median, p[2], p[3],"#{name}-prediction"] -end - -data.sort!{|a,b| a[1] <=> b[1]} - -CSV.open(csv_file,"w+") do |csv| - csv << ["SMILES","LOAEL_measured_median","LOAEL_predicted","Confidence","Dataset"] - data.each{|r| csv << r} -end diff --git a/paper/unique-smiles.rb b/paper/unique-smiles.rb deleted file mode 100644 index d35ce90..0000000 --- a/paper/unique-smiles.rb +++ /dev/null @@ -1,19 +0,0 @@ -require_relative "include.rb" - -input = Dataset.from_csv_file File.join(ARGV[0]) -outname = File.join(File.dirname(ARGV[0]),"#{ARGV[1]}.csv") - -data = [] -input.compounds.each_with_index do |cid,i| - c = Compound.find cid - # round to 5 significant digits in order to detect duplicates - v = input.data_entries[i].first.signif(5) - data << [c.smiles,v,ARGV[1]] -end - -data.sort!{|a,b| a[1] <=> b[1]} - -CSV.open(outname,"w+") do |csv| - csv << ["SMILES","LOAEL","Dataset"] - data.each{|r| csv << r} -end diff --git a/references.bibtex b/references.bibtex new file mode 100644 index 0000000..735a52f --- /dev/null +++ b/references.bibtex @@ -0,0 +1,116 @@ +@Article{Gütlein2012, +AUTHOR = {Gütlein, Martin and Karwath, Andreas and Kramer, Stefan}, +TITLE = {CheS-Mapper - Chemical Space Mapping and Visualization in 3D}, +JOURNAL = {Journal of Cheminformatics}, +VOLUME = {4}, +YEAR = {2012}, +NUMBER = {1}, +PAGES = {7}, +URL = {http://www.jcheminf.com/content/4/1/7}, +DOI = {10.1186/1758-2946-4-7}, +PubMedID = {22424447}, +ISSN = {1758-2946}, +ABSTRACT = {Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. To that respect, visualization tools can help to better comprehend the underlying correlations. Our recently developed 3D molecular viewer CheS-Mapper (Chemical Space Mapper) divides large datasets into clusters of similar compounds and consequently arranges them in 3D space, such that their spatial proximity reflects their similarity. The user can indirectly determine similarity, by selecting which features to employ in the process. The tool can use and calculate different kind of features, like structural fragments as well as quantitative chemical descriptors. These features can be highlighted within CheS-Mapper, which aids the chemist to better understand patterns and regularities and relate the observations to established scientific knowledge. As a final function, the tool can also be used to select and export specific subsets of a given dataset for further analysis.}, +} + +@article{doi:10.1021/ci034207y, +author = {Andreas Bender and Hamse Y. Mussa, and and Robert C. Glen and Stephan Reiling}, +title = {Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier}, +journal = {Journal of Chemical Information and Computer Sciences}, +volume = {44}, +number = {1}, +pages = {170-178}, +year = {2004}, +doi = {10.1021/ci034207y}, + note ={PMID: 14741025}, + +URL = { + http://dx.doi.org/10.1021/ci034207y + +}, +eprint = { + http://dx.doi.org/10.1021/ci034207y + +} + +} + + +@article{Maunz2013, + doi = {10.3389/fphar.2013.00038}, + url = {http://dx.doi.org/10.3389/fphar.2013.00038}, + year = {2013}, + publisher = {Frontiers Media {SA}}, + volume = {4}, + author = {Andreas Maunz and Martin G\"{u}tlein and Micha Rautenberg and David Vorgrimmler and Denis Gebele and Christoph Helma}, + title = {lazar: a modular predictive toxicology framework}, + journal = {Frontiers in Pharmacology} +} + + + + +@article{doi:10.1021/ci00057a005, +author = {David Weininger}, +title = {SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules}, +journal = {Journal of Chemical Information and Computer Sciences}, +volume = {28}, +number = {1}, +pages = {31-36}, +year = {1988}, +doi = {10.1021/ci00057a005}, + +URL = { + http://dx.doi.org/10.1021/ci00057a005 + +}, +eprint = { + http://dx.doi.org/10.1021/ci00057a005 + +} + +} + +@article{OBoyle2011, + doi = {10.1186/1758-2946-3-33}, + url = {http://dx.doi.org/10.1186/1758-2946-3-33}, + year = {2011}, + publisher = {Springer Science and Business Media}, + volume = {3}, + number = {1}, + pages = {33}, + author = {Noel M OBoyle and Michael Banck and Craig A James and Chris Morley and Tim Vandermeersch and Geoffrey R Hutchison}, + title = {Open Babel: An open chemical toolbox}, + journal = {Journal of Cheminformatics} +} + +@article{mazzatorta08, +author = {Paolo Mazzatorta and Manuel Dominguez Estevez and Myriam Coulet and Benoit Schilter}, +title = {Modeling Oral Rat Chronic Toxicity}, +journal = {Journal of Chemical Information and Modeling}, +volume = {48}, +number = {10}, +pages = {1949-1954}, +year = {2008}, +doi = {10.1021/ci8001974}, + note ={PMID: 18803370}, + +URL = { + http://dx.doi.org/10.1021/ci8001974 + +}, +eprint = { + http://dx.doi.org/10.1021/ci8001974 + +} + +} + +@Manual{pls, + title = {pls: Partial Least Squares and Principal Component Regression}, + author = {Bjørn-Helge Mevik and Ron Wehrens and Kristian Hovde Liland}, + year = {2015}, + note = {R package version 2.5-0}, + url = {https://CRAN.R-project.org/package=pls}, + } + diff --git a/regression/LOAEL-mol_endpoint.csv b/regression/LOAEL-mol_endpoint.csv deleted file mode 100644 index 33c14d2..0000000 --- a/regression/LOAEL-mol_endpoint.csv +++ /dev/null @@ -1,563 +0,0 @@ -InChI,LOAEL_log_mol_kg_bw_day -"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3",4.34688225631145 -"InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1",4.3215481796762 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.89173094758972 -"InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)",2.12695072080225 -"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3",3.1913034298761 -"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",1.98718344722018 -"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)",4.18977535089103 -"InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)",2.32972480951647 -"InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)",2.63075480518045 -"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",3.77865560759679 -"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",3.83664755457448 -"InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3",5.08988368084419 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-"InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3",4.38691132629296 -"InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3",3.70982035175725 -"InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3",5.8126040303238 -"InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3",4.38676470716829 -"InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3",5.30057855955201 -"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",4.2065674883771 -"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3",2.96268235505315 -"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3",3.82001485148442 -"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3",2.42080757876423 -"InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3",3.17218289921228 -"InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3",6.0340541201743 -"InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)",2.50482391995124 -"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",5.9922949848715 -"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",6.17413857281627 -"InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H",6.28927348401756 -"InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H",7.1923634710095 -"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",4.83439806636601 -"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",5.91357931241363 -"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",6.18118555259066 -"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",6.21460930807761 -"InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3",4.49470628000702 -"InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2",4.02860782189294 -"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",3.70167089115788 -"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",3.82660962776618 -"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",5.00270088682186 -"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",4.36681001970786 -"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",4.46372003271591 -"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3",3.5634357799466 -"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3",3.86446577561058 -"InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H",7.70850413051807 -"InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3",3.76184922452045 -"InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3",4.33721159291063 -"InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3",4.20046887469431 -"InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3",4.54725636091897 -"InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)",4.05086251778066 -"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",3.96396832169828 -"InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)",4.24798445482129 -"InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)",4.28610219788592 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-"InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3",4.55615777900042 -"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3",4.7231146186285 -"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3",4.92723460128442 -"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3",4.92723460128442 -"InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3",3.36853572230648 -"InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)",2.3656850129004 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-"InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3",4.16077781336093 -"InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3",5.30355258529792 -"InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3",4.87646988000983 -"InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)",2.91745349144784 -"InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3",4.56776852431159 -"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",4.68192429615426 -"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",3.08555504738041 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-"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)",5.68721882334643 -"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)",6.14961682124539 -"InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3",2.95101092705237 -"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3",2.3735949091083 -"InChI=1S/C36H53NO13/c1-21-13-11-9-7-6-8-10-12-14-24(48-35(5)31(42)29(37)30(41)22(2)47-35)19-34(4)28(32(43)44)25(39)20-36(45,50-34)18-23(38)17-33(3)26(49-33)15-16-27(40)46-21/h6-12,14-16,21-26,28-31,38-39,41-42,45H,13,17-20,37H2,1-5H3,(H,43,44)",3.99258108069112 -"InChI=1S/C39H42N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H,43,44,45)(H,46,47,48)",2.99569446127058 -"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",4.33763486202989 -"InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)",3.45627084235452 -"InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)",3.70545399970477 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",4.91236296409098 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",5.611332968427 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",5.64754514108144 -"InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)",2.22807446683025 -"InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)",2.75095321211059 -"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",1.12645271808123 -"InChI=1S/C42H71NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h23-36,38,40-42H,10-22H2,1-9H3",4.48549336200642 -"InChI=1S/C48H81NO17/c1-15-35-32(23-60-45-42(59-14)41(58-13)38(54)28(5)61-45)20-25(2)16-17-33(51)26(3)21-31(18-19-50)39(27(4)34(52)22-36(53)62-35)66-48(10)44(56)37(49(11)12)40(29(6)64-48)65-47(9)24-46(8,57)43(55)30(7)63-47/h16-17,19-20,26-32,34-35,37-45,52,54-57H,15,18,21-24H2,1-14H3",3.27607248348466 -"InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)",5.55635182416848 -"InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)",5.95429183284051 -"InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)",3.71877648742193 -"InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)",4.86490452310016 -"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",2.35058431121584 -"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)",2.0309023723981 -"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)",2.54049719303574 -"InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3",5.27964840060116 -"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",4.98261676287965 -"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",5.01190613898164 -"InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3",4.10964043198952 -"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)",3.90904789636717 -"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)",4.21007789203115 -"InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3",3.73313384224274 -"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)",4.6613534361142 -"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)",5.96238343177818 -"InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)",4.71391476838473 -"InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3",2.64921593816204 -"InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1",2.97460527968547 -"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",2.19322585277166 -"InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3",3.97352186635665 -"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3",2.60605102798022 -"InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)",4.04449742637606 -"InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3",3.32910149752408 -"InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3",4.32277979319225 -"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",5.17945311726922 -"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",5.27636313027728 -"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",5.38357309992515 -"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",5.57739312594126 -"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",2.95677386828604 -"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",3.21824710516194 -"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",3.22924248946341 -"InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)",3.60469254298773 -"InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H",5.36343657222619 -"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",2.93578881098946 -"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",3.13990879364539 -"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",4.00884378520503 -"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",4.32760254782945 -"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",2.43708305310291 -"InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2",3.24556564669417 -"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",2.20160364320713 -"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",3.69597355155454 -"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2",1.76137662853832 -"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2",2.05436782171583 -"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",3.05729569283336 -"InChI=1S/C7H10N2O4S/c1-5-4-6(8)2-3-7(5)9-13-14(10,11)12/h2-4,9H,8H2,1H3,(H,10,11,12)",3.07409722667645 -"InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)",3.81561566158005 -"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",4.58033674324961 -"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",4.60564260851438 -"InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)",4.64199221806157 -"InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3",5.80646736824669 -"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)",6.27935493374302 -"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)",5.6954106911713 -"InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3",2.88160770091708 -"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",6.2114833717655 -"InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)",3.85273501931079 -"InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)",2.70762229375841 -"InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3",5.055246608541 -"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",1.70634501494627 -"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",2.34830823871711 -"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",3.72891101170516 -"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",2.1866715784013 -"InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3",5.03145309127161 -"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",1.69766082403086 -"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",4.27918373941654 -"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",2.41466474972438 -"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",2.41532120099855 -"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",2.56208837510252 -"InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)",3.10691015775373 -"InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)",3.93679970507275 -"InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3",6.02235818715591 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-"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",6.43839047104826 -"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",6.8363304797203 -"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",4.40736115725459 -"InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)",3.28376800169458 -"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",4.64549583771218 -"InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",4.55660790505055 -"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",2.4155956134334 -"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",2.56281074475285 -"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",3.69543631002744 -"InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3",3.21917344408706 -"InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3",3.80827186579208 -"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",2.00617304782278 -"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",2.62596180611118 -"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",4.57165200886706 -"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",4.58938077582749 -"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",4.6004830749906 -"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",4.99842308366263 -"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",4.17721556192143 -"InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",4.31655713179121 -"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",4.54479494223028 -"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",5.54479494223028 -"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",3.2011773320931 -"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",2.41523206875268 -"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",2.56004605053309 -"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3",5.78008872366218 -"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)",3.6209530011803 -"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",5.2845529417803 -"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",3.33165612180841 -"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",4.43202666692597 -"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",2.887676569122 -"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",3.66220959497816 -"InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)",3.75647357868479 -"InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3",4.39966173548004 -"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",4.10198823735002 -"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",4.97151330020725 -"InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)",4.56093515068149 -"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",3.87925249559703 -"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",4.32294999482974 -"InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)",2.44226598159187 -"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",5.1590113392337 -"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",6.68189008451404 -"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",6.76107133056166 -"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3",5.28383935473594 -"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",2.77313899543591 -"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",3.77313899543591 -"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",3.87004900844397 -"InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)",5.37945812670042 -"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2",5.14711652367221 -"InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)",4.491054148917 -"InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3",3.78564431476757 -"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",3.0065048785187 -"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",4.41694364962485 -"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",3.47797354595327 -"InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)",3.86579667362138 -"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",3.45780196740732 -"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",4.03758556402413 -"InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)",3.30237197471763 -"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",4.70031198338967 -"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",3.40639632281981 -"InChI=1S/CCl2F2/c2-1(3,4)5",2.90638355650622 -"InChI=1S/CCl3F/c2-1(3,4)5",2.59506047452425 -InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;,6.0669625480302 -InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3,4.54957865212472 -InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,2.82212129862366 -InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,4.52109130295968 -InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,3.0209838975238 -InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,4.28018891498254 -InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,4.2871938165512 -InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,2.79016633269067 -InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,4.67360340221543 -InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H,4.47176647572299 -InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H,4.69361522533935 -InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,4.1806220183605 -InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,4.24360591089568 -InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,3.84038967397096 -InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,3.19149572716769 -InChI=1S/C2I4/c3-1(4)2(5)6,4.02664705683052 -InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,5.17048924956396 -InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,3.20450009536782 -InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,3.32418644119937 -InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,3.37340446386955 -InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,5.99211484281248 -InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,2.03281793688456 -InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,4.20490259955842 -InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,4.30181261256647 -InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,4.32029601826049 -InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,4.64300653228067 -InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,4.20441460583146 -InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,2.690201870583 -InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,2.97219087736775 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.56054897737691 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.76466896003284 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.79154110643314 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.80088113268728 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.86157897304089 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.42543075349016 -InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4.83761727241192 -InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,4.82267631193248 -InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,2.09688233455707 -InChI=1S/CBrN/c2-1-3,2.9386238816801 -InChI=1S/CClN/c2-1-3,2.94356799915553 -InChI=1S/CH2Cl2/c2-1-3/h1H2,3.20825373509371 -InChI=1S/CH2Cl2/c2-1-3/h1H2,3.23010431252803 -InChI=1S/CH2O/c1-2/h1H2,2.56368333860036 -InChI=1S/CHBr2Cl/c2-1(3)4/h1H,3.86380195834146 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,3.10044647372987 -InChI=1S/CHCl3/c2-1(3)4/h1H,3.29877173860401 -InChI=1S/CHN/c1-2/h1H,2.94040947259108 -InChI=1S/P4/c1-2-3(1)4(1)2,1.92514612424786 diff --git a/regression/LOAEL-mol_orig-features.csv b/regression/LOAEL-mol_orig-features.csv deleted file mode 100644 index c1538ca..0000000 --- a/regression/LOAEL-mol_orig-features.csv +++ /dev/null @@ -1,440 +0,0 @@ -InChI,khs.ssS,VC-5,ATSp2,Kier3,ATSc5,topoShape,SC-5,C2SP2,ATSp3,C1SP2,C2SP3,ATSp4,khs.dO,SPC-4,C1SP3,WPATH,MDEC-12,MDEC-33,ATSp5,SPC-5,MDEC-13,SPC-6,SCH-5,khs.dsN,PetitjeanNumber,SCH-6,MDEO-11,khs.sssN,SCH-7,MDEN-22,ECCEN,khs.sOH,MDEO-12,VCH-5,VP-0,VP-1,VCH-6,ATSm1,VP-2,khs.ssCH2,VCH-7,ATSm2,VP-3,TopoPSA,MDEC-22,SP-3,VP-4,MDEC-23,ATSm3,VP-5,khs.sCl,ATSm4,SP-4,VP-6,khs.ssO,ATSm5,geomShape,ATSc1,khs.aaCH,VPC-4,SP-5,VP-7,MDEO-22,ATSc2,VPC-5,SP-6,Kier1,SP-7,ATSc3,VC-3,VPC-6,fragC,khs.dssC,VC-4,SC-3,ATSp1,khs.dsssP,Kier2,ATSc4 -"InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3",0.0,0.0,15.0307598114014,,0.0,1.0,0.0,0.0,14.0874357223511,0.0,0.0,0.0,1.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,3.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,2.73203825950623,0.948683321475983,0.0,46.0090942382812,0.0,0.0,0.0,33.2377510070801,0.0,86.25,0.0,0.0,0.0,0.0,10.6468143463135,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1127.91345214844,0.0,0.0,0.0,0.0,0.0,-902.330749511719,0.0,0.0,5.0,0.0,338.374053955078,0.0,0.0,4.05000019073486,0.0,0.0,2.0,15.4143323898315,0.0,1.0,0.0 -"InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1",0.0,0.0,69.4881134033203,,0.0,1.0,0.0,0.0,62.2679405212402,0.0,0.0,0.0,2.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.78045749664307,1.60356748104095,0.0,49.5814971923828,0.327326834201813,0.0,0.0,26.5859260559082,0.0,57.2000007629395,0.0,0.0,0.0,0.0,5.32340717315674,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.193335801362991,0.0,0.0,0.0,0.0,0.0,-0.145001843571663,0.0,0.0,4.0,0.0,0.0483339503407478,0.0,0.0,3.03999996185303,0.0,0.0,0.577350258827209,88.1253967285156,0.0,1.33333337306976,0.0 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a/regression/LOAEL-rat-combined.csv b/regression/LOAEL-rat-combined.csv deleted file mode 100644 index ac33c7a..0000000 --- a/regression/LOAEL-rat-combined.csv +++ /dev/null @@ -1,1061 +0,0 @@ -SMILES,LOAEL_mmol_kg_bw_day -C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],7.531899781214326 -O1C(=O)C(O)=C(O)C1C(O)CO,17.323010613197102 -C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,1.119409718240544 -c(cccc1)(c1)C(C)C,3.8438632722857955 -O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.1556100397968727 -O=C(OCC)c(c(ccc1)C(=O)OCC)c1,19.95615854702247 -O=C(OC(OC(OC1C)C)C1)C,0.7175892491582392 -Oc(c(ccc1)C)c1C,0.04911414454620167 -Oc(ccc(c1C)C)c1,0.1145996706078039 -O=C(OCC)C=C,2.477130986890983 -c(cccc1)(c1)CC,3.843074459567654 -OCCO,4.027850816139244 -c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,8.919866912731305 -O=C,2.73096831477274 -O=C(O)C=CC(=O)O,9.313172081918696 -OCC(O)CO,74.73899985905678 -O=C(OC)c(ccc(O)c1)c1,9.858865736182537 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"unit": "mmol/kg_bw/day" -} diff --git a/regression/MOU_complete.csv b/regression/MOU_complete.csv deleted file mode 100644 index cff8581..0000000 --- a/regression/MOU_complete.csv +++ /dev/null @@ -1,403 +0,0 @@ -InChI,pTD50 -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",5.69864562180285 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.57545811948071 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",2.98969119009651 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",3.49989385559197 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",3.39839017282028 -"InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2",4.8785042472232 -"InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)",1.99463570723065 -"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",3.45652342565506 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-"InChI=1S/C16H12N2O2/c19-15-13-7-3-1-5-11(13)9-17-16(20)14-8-4-2-6-12(14)10-18(15)17/h1-8H,9-10H2",2.48504605436068 -"InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3",3.53946624768905 -"InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2",1.99200828267475 -"InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3",3.4252521102149 -"InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21)",3.91517319774432 -"InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)",3.45371547887796 -"InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3",0.93733929490378 -"InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)",3.29644835921614 -"InChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3",5.08429535857156 -"InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3",3.5039114299837 -"InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3",3.62984334846814 -"InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3",3.08949571526095 -"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3",3.11181125114687 -"InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3",5.55284007459402 -"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)",2.50340244908078 -"InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)",2.78503232155314 -"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3",6.83652516590471 -"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3",4.75346028924511 -"InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3",3.91185975485865 -"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3",5.24882982545618 -"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)",3.26216948365418 -"InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3",3.71739634403575 -"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2",3.74661681895192 -"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",2.94130361210975 -"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",3.06558677255154 -"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",2.43468188450778 -"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3",6.48453878812744 -"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",4.79932205151095 -"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3",6.0292227040406 -"InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3",5.21722506495724 -"InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)",3.8833395145158 -"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",5.40495606640962 -"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",1.98003443001806 -"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)",3.05796032292675 -"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3",4.27962663483055 -"InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)",4.38481637686251 -"InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3",5.72291086666732 -"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3",2.89515391902056 -"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",2.74658538531947 -"InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3",2.22988283214426 -"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",4.92751136535069 -"InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)",3.90166406266331 -"InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3",7.11322861415348 -"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",2.84535054022718 -"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",3.03484575673891 -"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2",2.96484504151802 -"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",3.4574090701786 -"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2",3.38480388337012 -"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",3.21897553097254 -"InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2",3.33734762771756 -"InChI=1S/C2H3F/c1-2-3/h2H,1H2",3.75414860679831 -"InChI=1S/C2H4N2O2/c5-1-3-4-2-6/h1-2H,(H,3,5)(H,4,6)",2.12002904682204 -"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",3.5215728016743 -"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",2.30893363973199 -"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2",3.21540199908708 -"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",1.55197404864673 -"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",5.05781174074408 -"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",4.92326971975716 -"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",4.86009596769189 -"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",1.29278018271655 -"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",3.93085967726244 -"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",3.87627599904289 -"InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3",4.7329916623841 -"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3",3.53949113816369 -"InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3",3.96195907055685 -"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",5.72195805859604 -"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",4.181167724007 -"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",5.28258159466355 -"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",2.44680252505373 -"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H",3.54782580368075 -"InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3",4.48976839527022 -"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",3.00993348882841 -"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",5.08368445859624 -"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",4.01300602661407 -"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",5.0265651535451 -"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",6.01984202661224 -"InChI=1S/C3H10N2/c1-2-3-5-4/h5H,2-4H2,1H3",3.21195319253624 -"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",3.92407193883709 -"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",2.97332083918585 -"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",4.93895454506373 -"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3",4.18050917929508 -"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",5.22657751793726 -"InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3",3.85566422024964 -"InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)",5.84648346877404 -"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",2.61211209226382 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",3.63820962107382 -"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",1.80402533864703 -"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",3.32936293953916 -"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",5.21144465515147 -"InChI=1S/C3H7N5O3/c1-2-5-3(4)7(6-9)8(10)11/h2H2,1H3,(H2,4,5)",4.75383003497228 -"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",3.72195795084157 -"InChI=1S/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2",3.32396396907111 -"InChI=1S/C3H8N2O/c1-2-5(4)3-6/h3H,2,4H2,1H3",4.49785977633234 -"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",2.6213155140584 -"InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3",5.73552638276279 -"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)",4.38902910595317 -"InChI=1S/C4H10N2O/c1-2-3-6(5)4-7/h4H,2-3,5H2,1H3",4.06518614337616 -"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",0.529500670653898 -"InChI=1S/C4H12N2/c1-2-3-4-6-5/h6H,2-5H2,1H3",3.86244463200689 -"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",4.64290980268252 -"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",1.61022177670668 -"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",3.36736744331748 -"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",4.03489391615874 -"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",3.59010571398137 -"InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2",4.91505183252354 -"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",2.02115713967138 -"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",1.3416628068415 -"InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3",1.95689368245942 -"InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3",3.78370741404715 -"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",3.49677067996451 -"InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)",3.57988627183641 -"InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3",4.60084364924966 -"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3",2.21257860372047 -"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3",2.52198036820133 -"InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2",3.28148075862389 -"InChI=1S/C5H12N2O/c1-2-3-4-7(6)5-8/h5H,2-4,6H2,1H3",3.7795056501955 -"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",1.12897204983565 -"InChI=1S/C5H14N2/c1-2-3-4-5-7-6/h7H,2-6H2,1H3",4.24071972147534 -"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",2.57171303753719 -"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",2.39550507726487 -"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3",2.4899576118414 -"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",1.68445606426188 -"InChI=1S/C6H10N3O6P/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H2,12,13,14)",2.69575499719843 -"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)",5.27553167642547 -"InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2",2.79737561195906 -"InChI=1S/C6H11Cl3O3/c7-3-10-1-6(12-5-9)2-11-4-8/h6H,1-5H2",4.83911961715503 -"InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3",3.27183184548751 -"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",4.69945062595733 -"InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3",5.572042186328 -"InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2",4.44710881791297 -"InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3",2.95212601733302 -"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",2.46926560232152 -"InChI=1S/C6H12N2/c1-3-5-7-8-6-4-2/h3-4,7-8H,1-2,5-6H2",3.52097163469851 -"InChI=1S/C6H12N2/c1-3-5-8(7)6-4-2/h3-4H,1-2,5-7H2",3.57859662391723 -"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",2.19174720461171 -"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",5.92866102750604 -"InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)",1.77131833050016 -"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",3.35912571385084 -"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",2.4293052245432 -"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",1.83952656056366 -"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",3.17373447409142 -"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",2.26606346245148 -"InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2",2.87997614410592 -"InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2",2.34333304133432 -"InChI=1S/C6H6ClN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2",2.74591749883538 -"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",3.15392994585935 -"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)",3.80841355140037 -"InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",3.98833888120076 -"InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",3.99551746582789 -"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",2.68964661103221 -"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",2.65443930280485 -"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",2.3343969122031 -"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",2.02697208745097 -"InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2",2.06417177437638 -"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",3.70419295417285 -"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",2.7792273980468 -"InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2",2.39691686848615 -"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",2.16770384537574 -"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",3.18090165460807 -"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",2.93857780263426 -"InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)",2.4552244479397 -"InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3",2.73733326308791 -"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",1.85646721847991 -"InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3",3.66044549179984 -"InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2",3.15600772199689 -"InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3",2.18327675889471 -"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",2.61932095497216 -"InChI=1S/C7H14N2O/c1-3-4-5-6-8-9(2)7-10/h6-7H,3-5H2,1-2H3",4.61887013080331 -"InChI=1S/C7H14N2O/c1-7(2)4-5-8-9(3)6-10/h5-7H,4H2,1-3H3",4.80459137381128 -"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)",4.71263206974102 -"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)",4.64153632684058 -"InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3",1.8493921481996 -"InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)",1.59541928792862 -"InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H",5.69339092584603 -"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",2.64200048033514 -"InChI=1S/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)",4.42871712517927 -"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",3.79204274140427 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-"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)",6.49901323534295 -"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",3.59427895059354 -"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3",3.72452473216903 -"InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3",3.35492651436341 -"InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)",5.98903851292683 -"InChI=1S/C8H16N2O/c1-3-4-5-6-7-9-10(2)8-11/h7-8H,3-6H2,1-2H3",4.82639600227594 -"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",5.16189361863797 -"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",1.88939475563995 -"InChI=1S/C8H20N2/c1-3-5-7-10(9)8-6-4-2/h3-9H2,1-2H3",3.50400117095026 -"InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3",3.49449763020552 -"InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)",4.08431147091319 -"InChI=1S/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)",3.29744354333115 -"InChI=1S/C8H6N4O4S/c1-4(13)9-8-11-10-7(17-8)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)",4.57655630949709 -"InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)",4.37179245054546 -"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)",2.23073568001612 -"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",2.69543622662884 -"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",3.0078363458963 -"InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)",2.73476613949762 -"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",1.9699293386411 -"InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)",4.26135488798663 -"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",2.01823370256042 -"InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)",2.50786428481124 -"InChI=1S/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)",2.87374714323661 -"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",3.73654524740286 -"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",4.34353645371066 -"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",3.73640322582036 -"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",2.28177750662495 -"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",3.44055394390324 -"InChI=1S/C9H4F3N3O4S/c10-9(11,12)7(16)14-8-13-4(3-20-8)5-1-2-6(19-5)15(17)18/h1-3H,(H,13,14,16)",4.48830070736113 -"InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)",4.3470344837037 -"InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)",4.49252847336474 -"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",2.15369120624037 -"InChI=1S/C9H8N4O2S/c10-12-9-11-8(5-16-9)6-1-3-7(4-2-6)13(14)15/h1-5H,10H2,(H,11,12)",4.34806889316021 -"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",2.31158856826939 -"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",1.56545602552617 -"InChI=1S/CCl4/c2-1(3,4)5",3.66067776469962 -"InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)",3.21745024639835 -"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",2.52716161067016 -"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3",3.78548841713195 -"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",4.55700925059396 -InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,2.89560047412138 -InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H,3.92883512178266 -InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,9.31469053946421 -InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,4.53242668463486 -InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,3.39276467987626 -InChI=1S/C12HBr9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H,5.37914339214275 -InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H,4.40555001924187 -InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,4.86160378390841 -InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H,4.67520859469792 -InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H,1.48417036123243 -InChI=1S/C2Cl2/c3-1-2-4,5.21847694857484 -InChI=1S/C2Cl4/c3-1(4)2(5)6,3.02101177535483 -InChI=1S/C2F4/c3-1(4)2(5)6,3.14333624890408 -InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,3.44743896771783 -InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,3.64171765553447 -InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,4.40168081940171 -InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,2.85557428060984 -InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,5.80046781149983 -InChI=1S/C2H4O/c1-2-3-1/h1-2H2,2.83983171904083 -InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,5.59325042536726 -InChI=1S/C2HCl3/c3-1-2(4)5/h1H,2.58325992905273 -InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H,3.70849117624414 -InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,4.76428860373729 -InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3,4.30159009258036 -InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,4.39841211109405 -InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2,4.08718388538088 -InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2,4.53678382764167 -InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,5.16864759645019 -InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2,4.60245821356755 -InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,1.74402636547642 -InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,2.63537102890703 -InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,4.94351658392782 -InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,2.68818511958987 -InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,3.51078632773191 -InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,3.61844281742018 -InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,3.64092910712428 -InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2,5.38516059392693 -InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,2.6581189485353 -InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,2.52256884412868 -InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,3.00153033245725 -InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2,3.31951039240309 -InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,4.32879684298607 -InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,2.61899950362926 -InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,3.00341516564675 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.64277837658966 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.06370056936913 -InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,3.61520961709431 -InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,1.85261874854944 -InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,3.67269604104697 -InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,3.15193990200917 -InChI=1S/CH2Cl2/c2-1-3/h1H2,1.88767856365338 -InChI=1S/CH3NO2/c1-2(3)4/h1H3,2.1144421091265 -InChI=1S/CHBr2Cl/c2-1(3)4/h1H,3.17563130914399 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,3.53586975041282 -InChI=1S/CHCl3/c2-1(3)4/h1H,3.03159659047834 diff --git a/regression/MOU_lazar_predictions.csv b/regression/MOU_lazar_predictions.csv deleted file mode 100644 index 8460271..0000000 --- a/regression/MOU_lazar_predictions.csv +++ /dev/null @@ -1,30 +0,0 @@ -SMILES,actual (pTD50),predicted (pTD50) -N=c1[nH]c2[nH]c3ccccc3c2cc1C,3.949,3.929 -ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,4.656,4.652 -Cc1ccccc1N,2.106,2.824 -Cc1ccc(N)cc1,3.108,2.813 -CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,5.249,4.855 -ClC(=C(Cl)Cl)Cl,3.021,3.357 -ClC1C=CC2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl,5.489,5.645 -ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.643,4.972 -OCC1=CC2C3C(O)(C(O)C(C)C2(O)C2C=C(C)C(=O)C2(O)C1)C3(C)C,5.217,4.465 -c1ccc2c(c1)[nH]c1ccccc21,3.008,4.049 -CCCCN(N)C=O,3.78,3.901 -O=C1CCCN1C,1.684,3.05 -CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O,4.577,3.561 -OCCBr,3.215,3.105 -Nc1ccc(cc1)Cc1ccc(N)cc1,3.787,3.575 -OC1=NC2CCC3C4CCC(C(=NC(C)(C)C)O)C4(C)CCC3C2(C)C=C1,3.058,4.329 -O=N(=O)c1ccc(C)c(c1)N(=O)=O,3.792,3.482 -CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C,3.63,3.396 -Clc1cc(Cl)c(N)c(Cl)c1,2.88,2.812 -ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1,6.359,4.416 -CCOc1ccc(cc1)NC(=O)CC(C)O,1.606,3.365 -OCC1N=C(O)C(CC)N=C(O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N=C(O)CC(N=C1O)c1ccccc1,4.385,4.037 -CN(C)N=C(O)CCC(=O)O,2.192,3.633 -COC(=O)C1=CCCN(C)C1,3.594,4.527 -CCOc1ccc(N=C(C)O)cc1N,1.972,3.133 -CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2.941,3.72 -c1cc(OCC2OC2)cc(c1)OCC1OC1,3.961,2.972 -Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,2.528,3.849 -BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr,3.736,3.724 diff --git a/regression/MOU_orig-features.csv b/regression/MOU_orig-features.csv deleted file mode 100644 index 023c19c..0000000 --- a/regression/MOU_orig-features.csv +++ /dev/null @@ -1,402 +0,0 @@ -InChI,nAtomP,nB,nAtomLC,naAromAtom,nAromBond,ALogP,nRotB,MLogP,XLogP,LipinskiFailures,ALogp2,AMR,nAtomLAC,nHBDon,nAtom -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",2.0,25.0,0.0,0.0,0.0,4.4987998008728,0.0,1.35000002384186,3.7260000705719,0.0,20.239200592041,83.1997985839844,0.0,0.0,21.0 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",0.0,26.0,0.0,0.0,0.0,5.84999990463257,0.0,1.24000000953674,6.35799980163574,1.0,34.2224998474121,92.3588027954102,0.0,0.0,22.0 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",12.0,13.0,0.0,10.0,11.0,-1.49979996681213,0.0,2.33999991416931,1.76800000667572,0.0,2.24940013885498,8.44419956207275,0.0,2.0,22.0 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",8.0,13.0,3.0,6.0,6.0,0.726000010967255,2.0,2.33999991416931,2.9300000667572,0.0,0.527076005935669,22.3738994598389,3.0,0.0,22.0 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",8.0,14.0,4.0,6.0,6.0,-0.105899997055531,2.0,2.23000001907349,1.53299999237061,0.0,0.011214810423553,23.5818004608154,3.0,1.0,23.0 -"InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2",6.0,14.0,4.0,6.0,6.0,0.79339998960495,6.0,2.11999988555908,2.60800004005432,0.0,0.629483580589294,33.3348007202148,0.0,0.0,26.0 -"InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)",13.0,16.0,4.0,6.0,6.0,0.0803000032901764,4.0,1.89999997615814,2.49499988555908,0.0,0.00644809007644653,28.3962001800537,2.0,1.0,28.0 -"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",7.0,11.0,3.0,6.0,6.0,0.976899981498718,3.0,2.45000004768372,3.65799999237061,0.0,0.954333603382111,22.2175998687744,3.0,0.0,23.0 -"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",8.0,13.0,3.0,6.0,6.0,-0.476999998092651,2.0,2.33999991416931,3.2960000038147,0.0,0.227529004216194,21.1478004455566,3.0,0.0,24.0 -"InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h3-7,10-11H,1H2,2H3",7.0,12.0,4.0,6.0,6.0,0.144999995827675,3.0,2.33999991416931,2.04999995231628,0.0,0.0210250001400709,23.425500869751,3.0,1.0,24.0 -"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",10.0,13.0,4.0,6.0,6.0,0.126900002360344,3.0,2.23000001907349,2.60800004005432,0.0,0.0161036103963852,25.5104007720947,2.0,1.0,26.0 -"InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)",11.0,14.0,4.0,6.0,6.0,-0.623000025749207,3.0,2.11999988555908,1.57799994945526,0.0,0.388128995895386,29.7325000762939,2.0,2.0,28.0 -"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3",3.0,14.0,15.0,0.0,0.0,1.72119998931885,6.0,2.00999999046326,3.44000005722046,0.0,2.96252942085266,70.0038986206055,3.0,0.0,32.0 -"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",2.0,19.0,0.0,0.0,0.0,4.0327000617981,0.0,1.78999996185303,3.54999995231628,0.0,16.2626686096191,75.8010025024414,0.0,0.0,22.0 -"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",2.0,20.0,0.0,0.0,0.0,4.24259996414185,0.0,1.67999994754791,4.35500001907349,0.0,17.9996547698975,78.1775970458984,0.0,0.0,24.0 -"InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2",2.0,19.0,2.0,0.0,0.0,5.04790019989014,2.0,1.67999994754791,4.52099990844727,0.0,25.481294631958,80.5724029541016,0.0,,26.0 -"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",3.0,16.0,0.0,0.0,5.0,-1.02540004253387,0.0,2.11999988555908,1.56900000572205,0.0,1.05144512653351,34.0446014404297,0.0,3.0,28.0 -"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",5.0,19.0,7.0,0.0,0.0,2.72370004653931,3.0,1.67999994754791,2.76999998092651,0.0,7.41854190826416,77.7978973388672,2.0,0.0,27.0 -"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3",13.0,19.0,10.0,6.0,6.0,2.65429997444153,5.0,1.57000005245209,3.46000003814697,0.0,7.0453085899353,53.5253982543945,2.0,0.0,28.0 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-InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2,8.0,12.0,0.0,6.0,6.0,0.418999999761581,0.0,1.46000003814697,0.572000026702881,0.0,0.175560995936394,11.9342002868652,0.0,,16.0 -InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,8.0,8.0,0.0,0.0,0.0,-0.0187999997287989,0.0,1.89999997615814,-0.228000000119209,0.0,0.000353440002072603,31.0287990570068,0.0,0.0,12.0 -InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,9.0,9.0,3.0,6.0,6.0,-0.0465999990701675,1.0,1.78999996185303,2.89400005340576,0.0,0.00217155995778739,2.88579988479614,0.0,0.0,14.0 -InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,6.0,6.0,0.0,6.0,6.0,0.0,0.0,2.11999988555908,4.06199979782104,0.0,0.0,0.0,0.0,0.0,12.0 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0.0,12.0,0.0,0.0,0.0,4.16340017318726,0.0,1.46000003814697,3.83400011062622,0.0,17.3339004516602,54.0810012817383,0.0,0.0,18.0 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,7.0,12.0,0.0,6.0,6.0,3.26119995117188,0.0,1.46000003814697,2.31299996376038,0.0,10.635425567627,30.642599105835,0.0,1.0,13.0 -InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,7.0,13.0,2.0,6.0,6.0,3.66969990730286,1.0,1.57000005245209,2.83200001716614,0.0,13.4666976928711,35.393798828125,0.0,0.0,16.0 -InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,8.0,8.0,2.0,6.0,6.0,-0.192399993538857,1.0,2.11999988555908,3.07999992370605,0.0,0.0370177589356899,6.29390001296997,0.0,0.0,14.0 -InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,7.0,10.0,0.0,6.0,10.0,-0.154100000858307,0.0,2.23000001907349,2.64599990844727,0.0,0.0237468108534813,1.61909997463226,0.0,0.0,15.0 -InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,9.0,12.0,0.0,6.0,6.0,0.00609999988228083,0.0,2.23000001907349,2.45099997520447,0.0,3.72100003005471e-05,15.7062997817993,0.0,0.0,19.0 -InChI=1S/CH2Cl2/c2-1-3/h1H2,0.0,2.0,3.0,0.0,0.0,1.07290005683899,0.0,1.35000002384186,1.51900005340576,0.0,1.15111446380615,16.4382991790771,0.0,0.0,5.0 -InChI=1S/CH3NO2/c1-2(3)4/h1H3,2.0,3.0,4.0,0.0,0.0,-0.280600011348724,0.0,1.24000000953674,0.34799998998642,0.0,0.0787363573908806,8.30230045318604,0.0,0.0,7.0 -InChI=1S/CHBr2Cl/c2-1(3)4/h1H,0.0,3.0,4.0,0.0,0.0,2.02480006217957,0.0,1.24000000953674,2.75,0.0,4.09981489181519,26.9811992645264,0.0,0.0,5.0 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,0.0,3.0,4.0,0.0,0.0,1.82099997997284,0.0,1.24000000953674,2.41199994087219,0.0,3.31604099273682,24.172700881958,0.0,0.0,5.0 -InChI=1S/CHCl3/c2-1(3)4/h1H,0.0,3.0,4.0,0.0,0.0,1.6172000169754,0.0,1.24000000953674,2.07399988174438,0.0,2.6153359413147,21.364200592041,0.0,0.0,5.0 diff --git a/regression/MOU_test.csv b/regression/MOU_test.csv deleted file mode 100644 index 0034b8f..0000000 --- a/regression/MOU_test.csv +++ /dev/null @@ -1,41 +0,0 @@ -InChI,pTD50 -"InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h3-7,10-11H,1H2,2H3",3.45344822375589 -"InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)",1.97234685910063 -"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",5.48929076815622 -"InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2",4.65611412744441 -"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",1.50661059283619 -"InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)",3.94863321188695 -"InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2",3.96121048308802 -"InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)",1.60610193429979 -"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H",3.00840956792019 -"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2",3.78669819652114 -"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",3.87056411764216 -"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)",6.35932412930196 -"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",2.52820085903487 -"InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3",3.62984334846814 -"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3",5.24882982545618 -"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",2.94130361210975 -"InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3",5.21722506495724 -"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)",3.05796032292675 -"InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)",4.38481637686251 -"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2",3.21540199908708 -"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",1.29278018271655 -"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",0.529500670653898 -"InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3",4.60084364924966 -"InChI=1S/C5H12N2O/c1-2-3-4-7(6)5-8/h5H,2-4,6H2,1H3",3.7795056501955 -"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",1.68445606426188 -"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",2.19174720461171 -"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",1.83952656056366 -"InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2",2.87997614410592 -"InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3",2.73733326308791 -"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",3.79204274140427 -"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",3.10831826446185 -"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",2.10572545388357 -"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)",2.86273880674491 -"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",3.38001405148867 -"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",3.59427895059354 -"InChI=1S/C8H6N4O4S/c1-4(13)9-8-11-10-7(17-8)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)",4.57655630949709 -"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",2.01823370256042 -"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",3.73640322582036 -InChI=1S/C2Cl4/c3-1(4)2(5)6,3.02101177535483 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.64277837658966 diff --git a/regression/MOU_training.csv b/regression/MOU_training.csv deleted file mode 100644 index 1fb1903..0000000 --- a/regression/MOU_training.csv +++ /dev/null @@ -1,363 +0,0 @@ -InChI,pTD50 -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",5.69864562180285 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.57545811948071 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",2.98969119009651 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",3.49989385559197 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",3.39839017282028 -"InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2",4.8785042472232 -"InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)",1.99463570723065 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-"InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3",3.4252521102149 -"InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21)",3.91517319774432 -"InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)",3.45371547887796 -"InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3",0.93733929490378 -"InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)",3.29644835921614 -"InChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3",5.08429535857156 -"InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3",3.5039114299837 -"InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3",3.08949571526095 -"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3",3.11181125114687 -"InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3",5.55284007459402 -"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)",2.50340244908078 -"InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)",2.78503232155314 -"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3",6.83652516590471 -"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3",4.75346028924511 -"InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3",3.91185975485865 -"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)",3.26216948365418 -"InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3",3.71739634403575 -"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2",3.74661681895192 -"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",3.06558677255154 -"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",2.43468188450778 -"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3",6.48453878812744 -"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",4.79932205151095 -"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3",6.0292227040406 -"InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)",3.8833395145158 -"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",5.40495606640962 -"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",1.98003443001806 -"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3",4.27962663483055 -"InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3",5.72291086666732 -"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3",2.89515391902056 -"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",2.74658538531947 -"InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3",2.22988283214426 -"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",4.92751136535069 -"InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)",3.90166406266331 -"InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3",7.11322861415348 -"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",2.84535054022718 -"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",3.03484575673891 -"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2",2.96484504151802 -"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",3.4574090701786 -"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2",3.38480388337012 -"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",3.21897553097254 -"InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2",3.33734762771756 -"InChI=1S/C2H3F/c1-2-3/h2H,1H2",3.75414860679831 -"InChI=1S/C2H4N2O2/c5-1-3-4-2-6/h1-2H,(H,3,5)(H,4,6)",2.12002904682204 -"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",3.5215728016743 -"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",2.30893363973199 -"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",1.55197404864673 -"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",5.05781174074408 -"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",4.92326971975716 -"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",4.86009596769189 -"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",3.93085967726244 -"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",3.87627599904289 -"InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3",4.7329916623841 -"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3",3.53949113816369 -"InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3",3.96195907055685 -"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",5.72195805859604 -"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",4.181167724007 -"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",5.28258159466355 -"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",2.44680252505373 -"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H",3.54782580368075 -"InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3",4.48976839527022 -"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",3.00993348882841 -"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",5.08368445859624 -"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",4.01300602661407 -"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",5.0265651535451 -"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",6.01984202661224 -"InChI=1S/C3H10N2/c1-2-3-5-4/h5H,2-4H2,1H3",3.21195319253624 -"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",3.92407193883709 -"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",2.97332083918585 -"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",4.93895454506373 -"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3",4.18050917929508 -"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",5.22657751793726 -"InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3",3.85566422024964 -"InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)",5.84648346877404 -"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",2.61211209226382 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",3.63820962107382 -"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",1.80402533864703 -"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",3.32936293953916 -"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",5.21144465515147 -"InChI=1S/C3H7N5O3/c1-2-5-3(4)7(6-9)8(10)11/h2H2,1H3,(H2,4,5)",4.75383003497228 -"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",3.72195795084157 -"InChI=1S/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2",3.32396396907111 -"InChI=1S/C3H8N2O/c1-2-5(4)3-6/h3H,2,4H2,1H3",4.49785977633234 -"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",2.6213155140584 -"InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3",5.73552638276279 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-"InChI=1S/C7H6N4O3S/c8-10-7-9-4(3-15-7)5-1-2-6(14-5)11(12)13/h1-3H,8H2,(H,9,10)",4.13967505516875 -"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",1.4880124296976 -"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",3.31350095458646 -"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3",3.02994150811046 -"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3",2.93465559497024 -"InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3",2.86102220113548 -"InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",3.73943710653477 -"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",4.15220318525619 -"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",2.73979418569374 -"InChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)",2.43331109350203 -"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3",1.65515419004669 -"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",1.35117681404415 -"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",1.8716422478502 -"InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)",2.96197017715741 -"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",2.10546610604208 -"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",1.8218613814325 -"InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)",3.46733606613823 -"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",2.28685553978499 -"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",3.99000818783318 -"InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3",3.40248811963842 -"InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",3.0088447249251 -"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",3.96980639497076 -"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)",6.49901323534295 -"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3",3.72452473216903 -"InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3",3.35492651436341 -"InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)",5.98903851292683 -"InChI=1S/C8H16N2O/c1-3-4-5-6-7-9-10(2)8-11/h7-8H,3-6H2,1-2H3",4.82639600227594 -"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",5.16189361863797 -"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",1.88939475563995 -"InChI=1S/C8H20N2/c1-3-5-7-10(9)8-6-4-2/h3-9H2,1-2H3",3.50400117095026 -"InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3",3.49449763020552 -"InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)",4.08431147091319 -"InChI=1S/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)",3.29744354333115 -"InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)",4.37179245054546 -"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)",2.23073568001612 -"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",2.69543622662884 -"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",3.0078363458963 -"InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)",2.73476613949762 -"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",1.9699293386411 -"InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)",4.26135488798663 -"InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)",2.50786428481124 -"InChI=1S/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)",2.87374714323661 -"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",3.73654524740286 -"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",4.34353645371066 -"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",2.28177750662495 -"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",3.44055394390324 -"InChI=1S/C9H4F3N3O4S/c10-9(11,12)7(16)14-8-13-4(3-20-8)5-1-2-6(19-5)15(17)18/h1-3H,(H,13,14,16)",4.48830070736113 -"InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)",4.3470344837037 -"InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)",4.49252847336474 -"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",2.15369120624037 -"InChI=1S/C9H8N4O2S/c10-12-9-11-8(5-16-9)6-1-3-7(4-2-6)13(14)15/h1-5H,10H2,(H,11,12)",4.34806889316021 -"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",2.31158856826939 -"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",1.56545602552617 -"InChI=1S/CCl4/c2-1(3,4)5",3.66067776469962 -"InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)",3.21745024639835 -"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",2.52716161067016 -"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3",3.78548841713195 -"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",4.55700925059396 -InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,2.89560047412138 -InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H,3.92883512178266 -InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,9.31469053946421 -InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,4.53242668463486 -InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,3.39276467987626 -InChI=1S/C12HBr9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H,5.37914339214275 -InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H,4.40555001924187 -InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,4.86160378390841 -InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H,4.67520859469792 -InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H,1.48417036123243 -InChI=1S/C2Cl2/c3-1-2-4,5.21847694857484 -InChI=1S/C2F4/c3-1(4)2(5)6,3.14333624890408 -InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,3.44743896771783 -InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,3.64171765553447 -InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,4.40168081940171 -InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,2.85557428060984 -InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,5.80046781149983 -InChI=1S/C2H4O/c1-2-3-1/h1-2H2,2.83983171904083 -InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,5.59325042536726 -InChI=1S/C2HCl3/c3-1-2(4)5/h1H,2.58325992905273 -InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H,3.70849117624414 -InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,4.76428860373729 -InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3,4.30159009258036 -InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,4.39841211109405 -InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2,4.08718388538088 -InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2,4.53678382764167 -InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,5.16864759645019 -InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2,4.60245821356755 -InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,1.74402636547642 -InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,2.63537102890703 -InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,4.94351658392782 -InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,2.68818511958987 -InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,3.51078632773191 -InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,3.61844281742018 -InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,3.64092910712428 -InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2,5.38516059392693 -InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,2.6581189485353 -InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,2.52256884412868 -InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,3.00153033245725 -InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2,3.31951039240309 -InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,4.32879684298607 -InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,2.61899950362926 -InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,3.00341516564675 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.06370056936913 -InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,3.61520961709431 -InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,1.85261874854944 -InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,3.67269604104697 -InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,3.15193990200917 -InChI=1S/CH2Cl2/c2-1-3/h1H2,1.88767856365338 -InChI=1S/CH3NO2/c1-2(3)4/h1H3,2.1144421091265 -InChI=1S/CHBr2Cl/c2-1(3)4/h1H,3.17563130914399 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,3.53586975041282 -InChI=1S/CHCl3/c2-1(3)4/h1H,3.03159659047834 diff --git a/regression/Mouse_TD50.csv b/regression/Mouse_TD50.csv deleted file mode 100644 index d734cd2..0000000 --- a/regression/Mouse_TD50.csv +++ /dev/null @@ -1,403 +0,0 @@ -InChI,TD50 -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",2.0014943947966027e-06 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",2.6579198496020777e-06 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",0.0010240208748551706 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",0.0003163050635939683 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",0.00039958559830647234 -"InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2",1.3228047714546245e-05 -"InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)",0.010124283383598016 -"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",0.0003495236559364692 -"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",0.00076126164806448 -"InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h3-7,10-11H,1H2,2H3",0.0003520073860650131 -"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",0.011940911459815517 -"InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)",0.010657446002273611 -"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3",9.880856118822022e-05 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-"InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3",0.00019169185318869503 -"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2",0.0001792186415226991 -"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",0.0011447124015482493 -"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",0.0008598312544228809 -"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",0.0036755142892686385 -"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3",3.276885086661919e-07 -"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",1.5873691968159566e-05 -"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3",9.349261257566211e-07 -"InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3",6.064219813425096e-06 -"InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)",0.00013081588554969792 -"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",3.935898893219392e-06 -"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",0.010470455370358662 -"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)",0.0008750637172545578 -"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3",5.2525883388221734e-05 -"InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)",4.122717940234211e-05 -"InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3",1.8927320375871454e-06 -"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3",0.0012730518166696751 -"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",0.0017923161358892987 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-"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3",0.0002887412696625518 -"InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3",0.00010915432024812657 -"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",1.8968891018729212e-06 -"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",6.589193722295407e-05 -"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",5.216970792848191e-06 -"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",0.003574353280754413 -"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H",0.00028325279001526307 -"InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3",3.237662720837735e-05 -"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",0.0009773868939830605 -"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",8.247371191505233e-06 -"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",9.704964997742563e-05 -"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",9.406646994444739e-06 -"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",9.553400250559709e-07 -"InChI=1S/C3H10N2/c1-2-3-5-4/h5H,2-4H2,1H3",0.0006138281588743784 -"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",0.00011910447007368235 -"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",0.001063357162746804 -"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",1.150920842457143e-05 -"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3",6.599192859908487e-05 -"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",5.935024035151637e-06 -"InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3",0.00013942343545829674 -"InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)",1.4240214503566715e-06 -"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",0.00244279997982036 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",0.00023003312476996442 -"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",0.015702711851449568 -"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",0.00046842175885215967 -"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",6.145473423081323e-06 -"InChI=1S/C3H7N5O3/c1-2-5-3(4)7(6-9)8(10)11/h2H2,1H3,(H2,4,5)",1.7626657464393082e-05 -"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",0.0001896889572517411 -"InChI=1S/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2",0.0004742813320371443 -"InChI=1S/C3H8N2O/c1-2-5(4)3-6/h3H,2,4H2,1H3",3.177899975598264e-05 -"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",0.0023915776488150327 -"InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3",1.8385422616833764e-06 -"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)",4.082920221197056e-05 -"InChI=1S/C4H10N2O/c1-2-3-6(5)4-7/h4H,2-3,5H2,1H3",8.606247998973955e-05 -"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",0.29546043258645216 -"InChI=1S/C4H12N2/c1-2-3-4-6-5/h6H,2-5H2,1H3",0.00013726359465447853 -"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",2.2755699879994188e-05 -"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",0.024534557146782616 -"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",0.0004291731627877212 -"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",9.227968085010167e-05 -"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",0.00025697701848977143 -"InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2",1.21604085897285e-05 -"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",0.009524514785652098 -"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",0.04553414573063994 -"InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3",0.011043489371580213 -"InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3",0.00016454799163654365 -"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",0.0003185879314004143 -"InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)",0.00026309568671435907 -"InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3",2.5070116421225808e-05 -"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3",0.006129448441467211 -"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3",0.0030062121920329684 -"InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2",0.0005230211380710909 -"InChI=1S/C5H12N2O/c1-2-3-4-7(6)5-8/h5H,2-4,6H2,1H3",0.00016614770617165425 -"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",0.07430669583875733 -"InChI=1S/C5H14N2/c1-2-3-4-5-7-6/h7H,2-6H2,1H3",5.744870965500471e-05 -"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",0.0026809391849842764 -"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",0.004022489533452915 -"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3",0.0032362524196979884 -"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",0.020679685789827713 -"InChI=1S/C6H10N3O6P/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H2,12,13,14)",0.0020148605923530905 -"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)",5.302349171219784e-06 -"InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2",0.0015944995023759755 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-InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,0.00040479516836486773 -InChI=1S/C12HBr9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H,4.1769243327594645e-06 -InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H,3.930519731051801e-05 -InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,1.3752961147290117e-05 -InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H,2.1124741599143158e-05 -InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H,0.03279666160073622 -InChI=1S/C2Cl2/c3-1-2-4,6.046764454295296e-06 -InChI=1S/C2Cl4/c3-1(4)2(5)6,0.0009527703304906941 -InChI=1S/C2F4/c3-1(4)2(5)6,0.000718892166175071 -InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,0.00035691190331112177 -InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,0.0002281825054915712 -InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,3.9656938207569924e-05 -InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,0.0013945231215975757 -InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,1.5831869030428588e-06 -InChI=1S/C2H4O/c1-2-3-1/h1-2H2,0.0014459999600477341 -InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,2.5512297737423656e-06 -InChI=1S/C2HCl3/c3-1-2(4)5/h1H,0.002610598420702117 -InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H,0.00019566305212713472 -InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,1.7207247137421577e-05 -InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3,4.9935558022886026e-05 -InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,3.99565413852818e-05 -InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2,8.181183138931145e-05 -InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2,2.9054685067967164e-05 -InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,6.781915956180308e-06 -InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2,2.4977086991724776e-05 -InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,0.018029082852234216 -InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,0.002315415685783545 -InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,1.1388942913361575e-05 -InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,0.0020502880498596823 -InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,0.00030847052475640167 -InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,0.00024074494816534594 -InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,0.00022859719278433643 -InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2,4.119451613607955e-06 -InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,0.0021972579852981007 -InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,0.0030021414852793213 -InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,0.0009964824803147187 -InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2,0.0004791699865243814 -InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,4.690327379300441e-05 -InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,0.002404365548040983 -InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,0.0009921671285684677 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,2.2762587246555766e-05 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,8.635737460064331e-05 -InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,0.00024254391471585488 -InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,0.014040457247749934 -InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,0.00021247310225966476 -InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,0.0007047905916614315 -InChI=1S/CH2Cl2/c2-1-3/h1H2,0.012951540750610164 -InChI=1S/CH3NO2/c1-2(3)4/h1H3,0.007683478685964592 -InChI=1S/CHBr2Cl/c2-1(3)4/h1H,0.0006673730898845913 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,0.00029115902043606965 -InChI=1S/CHCl3/c2-1(3)4/h1H,0.0009298296903834608 diff --git a/regression/Mouse_TD50.json b/regression/Mouse_TD50.json deleted file mode 100644 index cf17453..0000000 --- a/regression/Mouse_TD50.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "species": "Mouse", - "endpoint": "Carcinogenicity (TD50)", - "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html", - "unit": "mmol/kg_bw/day" -} diff --git a/regression/RAT_complete.csv b/regression/RAT_complete.csv deleted file mode 100644 index 2cdaf0e..0000000 --- a/regression/RAT_complete.csv +++ /dev/null @@ -1,512 +0,0 @@ -InChI,pTD50 -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",5.21946539853086 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.48885285535388 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",3.35659696502858 -"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",4.64357925928341 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",2.56557263123595 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",3.9860523434476 -"InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2",4.20578488769569 -"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",3.06004002471136 -"InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",4.20600860942994 -"InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3",6.31688546219751 -"InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)",5.13003969678269 -"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",2.15646628221944 -"InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3",3.30968025617307 -"InChI=1S/C10H14N2O4S/c1-9-3-5-10(6-4-9)17(14,15)16-8-7-12(2)11-13/h3-6H,7-8H2,1-2H3",4.7308752663485 -"InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3",6.30781807198221 -"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3",2.82465534080909 -"InChI=1S/C10H22N2O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h3-10H2,1-2H3",4.66489522032684 -"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",3.63894336411243 -"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",3.67720501977871 -"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",3.36631741830388 -"InChI=1S/C10H9N3O3/c1-6-5-7(2)12-10(11-6)8-3-4-9(16-8)13(14)15/h3-5H,1-2H3",5.19781960757642 -"InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H",5.54414852160459 -"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",5.38760042545264 -"InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)",4.62598361197873 -"InChI=1S/C11H10N6O5/c1-5(18)12-10-14-9(15-11(16-10)13-6(2)19)7-3-4-8(22-7)17(20)21/h3-4H,1-2H3,(H2,12,13,14,15,16,18,19)",4.33683500354227 -"InChI=1S/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)/p+1",4.7422792575964 -"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",5.10875793816446 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-"InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3",5.30041939424586 -"InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3",5.73762285875136 -"InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)",2.09017572556797 -"InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3",5.90895830273325 -"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3",5.37214636977696 -"InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3",3.82363866766537 -"InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3",3.69633548940942 -"InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3",6.02440894536384 -"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",5.24425913484421 -"InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3",3.41960989258964 -"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3",3.71587780259547 -"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)",3.51742394167405 -"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",2.73677040302587 -"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",4.9722806996673 -"InChI=1S/C26H36O6/c1-4-5-6-22-31-21-12-18-17-8-7-15-11-16(28)9-10-24(15,2)23(17)19(29)13-25(18,3)26(21,32-22)20(30)14-27/h9-11,17-19,21-23,27,29H,4-8,12-14H2,1-3H3",6.18403788324544 -"InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3",1.93315552252686 -"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",3.63075747577641 -"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",2.90356684209959 -"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",3.13264986225449 -"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2",0.533060529194463 -"InChI=1S/C2H3Br/c1-2-3/h2H,1H2",3.76200581191281 -"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",4.00982435354065 -"InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3",1.34701076846994 -"InChI=1S/C2H3F/c1-2-3/h2H,1H2",3.36213946534549 -"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",3.9273069384528 -"InChI=1S/C2H4O/c1-2-3/h2H,1H3",2.45927972055858 -"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",2.86410115334094 -"InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3",4.16550439854075 -"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",6.04609509705206 -"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",5.26287646032642 -"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",2.51607417320709 -"InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)",3.12263054599267 -"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",0.465513853849645 -"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",3.81513774532087 -"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",0.703885129161544 -"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",1.80974434251832 -"InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,35-36H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)",5.68872271011469 -"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",2.74701465834237 -"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",4.28834258380051 -"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",6.29866674925968 -"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",5.72490424866783 -"InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",4.51725877549488 -"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",5.68234366876992 -"InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3",4.5273616057337 -"InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)",5.30594405884234 -"InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1",2.04349300781318 -"InChI=1S/C37H37N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)",2.12372181723647 -"InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1",3.06627682705081 -"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",6.09092104990939 -"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",3.4969023125058 -"InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)",3.5124549530458 -"InChI=1S/C3H3N3O3/c7-2-1-6(5-9)3(8)4-2/h1H2,(H,4,7,8)",3.46936566794139 -"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",3.04520284649197 -"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",5.96022368501668 -"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",5.03825180246457 -"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",4.49496221948995 -"InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3",4.43018823330952 -"InChI=1S/C3H5N3O4/c4-3(9)6(5-10)1-2(7)8/h1H2,(H2,4,9)(H,7,8)",4.53310469677289 -"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",3.09374041825525 -"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",4.2777035647483 -"InChI=1S/C3H6FN3O2/c4-1-2-7(6-9)3(5)8/h1-2H2,(H2,5,8)",6.03373633499879 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",4.09918693775148 -"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",2.23449731169154 -"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",2.89244724142957 -"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",4.23824864531686 -"InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)",5.09177340564027 -"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",5.73680813248407 -"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",3.78109528908523 -"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",3.33389460379884 -"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",6.24344982261863 -"InChI=1S/C3H8N2O2/c1-5(4-7)2-3-6/h6H,2-3H2,1H3",4.9068939759474 -"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",2.24858799398046 -"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",6.58592914451313 -"InChI=1S/C4H10N2O2/c1-4(7)3-6(2)5-8/h4,7H,3H2,1-2H3",6.40679575648186 -"InChI=1S/C4H10N2O2/c1-6(5-8)3-2-4-7/h7H,2-4H2,1H3",4.85226865945976 -"InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3",5.31730603407234 -"InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",4.62647928984967 -"InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)",3.66100401673522 -"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",3.05971226749893 -"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",1.80569079026105 -"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",2.22283195036795 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-"InChI=1S/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)",1.82101756437355 -"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",2.05774435547947 -"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",5.26041442149961 -"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",3.96786153715593 -"InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)",6.92247217541964 -"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",1.4664412372466 -"InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3",4.68357319326289 -"InChI=1S/C9H18N6O6/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h16-21H,1-6H2",4.47751293655922 -"InChI=1S/C9H19N3O2/c1-3-5-7-10-9(13)12(11-14)8-6-4-2/h3-8H2,1-2H3,(H,10,13)",4.6723270779768 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-"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",2.8880736174379 -InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,3.76339580484023 -InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H,4.22665997757143 -InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22,2.45814812392451 -InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,3.87858209807416 -InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,3.07443253433142 -InChI=1S/C12H24N2O/c15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2,4.28958854347125 -InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,10.1367472755469 -InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H,5.10865216180835 -InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,4.83255095633782 -InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H,4.39348121120825 -InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,2.83021322983197 -InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H,3.15259466192572 -InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,4.87068890505243 -InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,5.42147536642318 -InChI=1S/C2Cl2/c3-1-2-4,4.42350581432894 -InChI=1S/C2Cl4/c3-1(4)2(5)6,3.05830086007427 -InChI=1S/C2F4/c3-1(4)2(5)6,2.97068136160175 -InChI=1S/C2H3N3O/c1-5(2-3)4-6/h1H3,5.24850880103997 -InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,5.09199350420523 -InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,3.83110051122664 -InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,7.50787098337271 -InChI=1S/C2H4O/c1-2-3-1/h1-2H2,3.31559154793745 -InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3,6.2013263128505 -InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,5.88789362236984 -InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3,5.21664741512273 -InChI=1S/C2H6O3P/c1-4-6(3)5-2/h1-2H3/q+1,2.89457502544569 -InChI=1S/C3H4N2O3/c6-3-5(4-7)1-2-8-3/h1-2H2,5.47927983357512 -InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H,2.77135045822477 -InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,4.69335743311508 -InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2,4.50254055834192 -InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,5.23528582920274 -InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,5.09797059141671 -InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2,6.02747529311894 -InChI=1S/C4H8N2O2/c7-5-6-3-1-2-4-8-6/h1-4H2,3.67929551746126 -InChI=1S/C4H8N2OS/c7-5-6-1-3-8-4-2-6/h1-4H2,4.38959406728401 -InChI=1S/C4H8N4O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H2,5.93865262629478 -InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,2.24837530855804 -InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,2.51848993496835 -InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,4.90212389876959 -InChI=1S/C5H10N4O2/c10-6-8-2-1-3-9(7-11)5-4-8/h1-5H2,6.41021797082138 -InChI=1S/C5H3Cl5/c1-2(4(7)8)3(6)5(9)10/h1H3,3.56260160882032 -InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,2.14823064206993 -InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,3.07016108984666 -InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,4.86792279102072 -InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,2.35843560350659 -InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,2.658674012621 -InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,3.68375103425424 -InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,2.66483016353938 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.41441834335918 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.30815710973096 -InChI=1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2,6.57540443702222 -InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,4.05326684897433 -InChI=1S/C7H4N2O3S/c10-9(11)7-2-1-6(12-7)5-3-13-4-8-5/h1-4H,4.40730325057983 -InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,2.06870864950788 -InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,2.44500390593528 -InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2,3.43700909218242 -InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,4.24882745226403 -InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,3.57149105969388 -InChI=1S/CH2Cl2/c2-1-3/h1H2,2.06933268261446 -InChI=1S/CH2ClF/c2-1-3/h1H2,3.39621640776328 -InChI=1S/CH3NO2/c1-2(3)4/h1H3,3.17923358673098 -InChI=1S/CH4N2O2/c2-1-3(4)5/h1-2H2,3.64057703771581 -InChI=1S/CHBr3/c2-1(3)4/h1H,2.59108282254156 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,3.35405012288194 -InChI=1S/CHCl3/c2-1(3)4/h1H,2.65861827794525 diff --git a/regression/RAT_lazar_predictions.csv b/regression/RAT_lazar_predictions.csv deleted file mode 100644 index a796ad6..0000000 --- a/regression/RAT_lazar_predictions.csv +++ /dev/null @@ -1,43 +0,0 @@ -SMILES,actual (pTD50),predicted (pTD50) -O=CC(N=C(O)N(C)N=O)C(O)C(O)C(O)CO,5.44,5.399 -c1ccc2ccccc2c1,3.763,3.085 -CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,6.468,5.367 -CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O,4.459,4.74 -OC=NNc1scc(n1)c1ccc(o1)N(=O)=O,4.701,4.633 -O=NN(c1ccccc1)c1ccccc1,3.074,4.298 -OCCN(N=O)CC=C,5.423,5.24 -O=NN(C)C(=N)NN(=O)=O,5.263,4.567 -ClCC(Cl)CCl,5.038,4.919 -CCCCCCN(N=O)C(=N)O,5.528,5.577 -Cc1ccc2cc3c4ccccc4ccc3c3CCc1c23,5.738,4.409 -Cc1cc(ccc1N)c1ccc(N)c(C)c1,5.528,3.683 -CCOC(=O)N(CC)N=O,6.209,5.037 -CC(=Nc1scc(n1)c1ccc(o1)N(=O)=O)O,4.153,4.963 -ClC(Cl)(Cl)C(Cl)(Cl)Cl,3.631,3.816 -ClC(=C(Cl)C(=C(Cl)Cl)C)Cl,3.563,4.584 -C1CCCO1,2.248,3.181 -ClC(Cl)C(F)(F)F,1.81,3.218 -ClC12C3(Cl)C(Cl)(Cl)C4(Cl)C2(Cl)C2(Cl)C4(Cl)C3(Cl)C1(Cl)C2(Cl)Cl,5.489,5.041 -CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C,4.677,4.624 -OC(=N)C(=Cc1ccc(o1)N(=O)=O)c1ccco1,3.926,4.844 -FCCl,3.396,3.038 -COc1ccc(cc1)CN(CCN(C)C)c1ccccn1,3.008,3.538 -O=NN(C)c1ccc(cc1)C=Cc1ccnc2ccccc12,5.617,4.583 -COC12C3NC3CN2C2=C(C(=O)C(=C(C)C2=O)N)C1COC(=N)O,8.516,5.194 -Clc1ccc(c(Cl)c1)c1ccc(Cl)cc1Cl,4.393,4.672 -ClCC1CO1,4.495,3.554 -COc1ccccc1N(=O)=O,3.992,4.232 -O=N(=O)c1cc(ccc1Nc1ccc(Nc2ccccc2)c(c1)S(=O)(=O)O)N(=O)=O,2.401,3.732 -O=NN(C)c1ccc(F)cc1,5.781,3.962 -O=NN1CCCN(N=O)CC1,6.41,5.013 -CCN=c1[nH]c(nc(Cl)n1)NC(C)(C)C#N,4.58,4.361 -CC1C(C)OC=C2C1=C(C)C(=O)C(=C(O)O)C2=O,4.524,4.214 -O=N(=O)c1ccc(s1)c1nc2ccccc2c(n1)N1CCOCC1,4.833,4.275 -ONc1ccc(N=O)cc1,3.115,3.291 -OC1=NN=C(CC1)c1ccc2N=C(O)C(C)(C)c2c1,5.107,4.288 -CC1OC(=O)c2c(O)c(cc(Cl)c2C1)C(=NC(Cc1ccccc1)C(=O)O)O,6.473,4.621 -Cc1ncc(N(=O)=O)n1C,3.919,3.987 -Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,3.622,4.602 -C=CCc1ccc2OCOc2c1,2.566,3.434 -Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1,5.109,3.849 -OCc1[nH]n(C)c(=NCCCOc2cccc(CN3CCCCC3)c2)n1,2.875,3.241 diff --git a/regression/RAT_orig-features.csv b/regression/RAT_orig-features.csv deleted file mode 100644 index c89f386..0000000 --- a/regression/RAT_orig-features.csv +++ /dev/null @@ -1,512 +0,0 @@ -InChI,XLogP,ALogp2,nAtomP,ALogP,nB,AMR,nAtom,MLogP,nRotB -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",3.7260000705719,20.239200592041,2.0,4.4987998008728,25.0,83.1997985839844,21.0,1.35000002384186,0.0 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",6.35799980163574,34.2224998474121,0.0,5.84999990463257,26.0,92.3588027954102,22.0,1.24000000953674,0.0 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",1.76800000667572,2.24940013885498,12.0,-1.49979996681213,13.0,8.44419956207275,22.0,2.33999991416931,0.0 -"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",3.02099990844727,0.0135256899520755,16.0,-0.116300001740456,19.0,33.0503005981445,28.0,1.67999994754791,4.0 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",2.9300000667572,0.527076005935669,8.0,0.726000010967255,13.0,22.3738994598389,22.0,2.33999991416931,2.0 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",1.53299999237061,0.011214810423553,8.0,-0.105899997055531,14.0,23.5818004608154,23.0,2.23000001907349,2.0 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-InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,3.1029999256134,0.553982496261597,6.0,0.744300007820129,7.0,5.61560010910034,12.0,2.00999999046326,0.0 -InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,2.89400005340576,0.00217155995778739,9.0,-0.0465999990701675,9.0,2.88579988479614,14.0,1.78999996185303,1.0 -InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,4.06199979782104,0.0,6.0,0.0,6.0,0.0,12.0,2.11999988555908,0.0 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,3.83400011062622,17.3339004516602,0.0,4.16340017318726,12.0,54.0810012817383,18.0,1.46000003814697,0.0 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,2.31299996376038,10.635425567627,7.0,3.26119995117188,12.0,30.642599105835,13.0,1.46000003814697,0.0 -InChI=1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2,1.74500000476837,2.34273624420166,3.0,-1.53059995174408,10.0,32.6394996643066,24.0,1.89999997615814,1.0 -InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,2.83200001716614,13.4666976928711,7.0,3.66969990730286,13.0,35.393798828125,16.0,1.57000005245209,1.0 -InChI=1S/C7H4N2O3S/c10-9(11)7-2-1-6(12-7)5-3-13-4-8-5/h1-4H,1.74300003051758,0.152022004127502,13.0,0.389899998903275,14.0,12.2983999252319,17.0,1.57000005245209,2.0 -InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,1.87600004673004,9.28177165985107,10.0,3.0466001033783,14.0,34.8596000671387,14.0,1.67999994754791,0.0 -InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,2.64599990844727,0.0237468108534813,7.0,-0.154100000858307,10.0,1.61909997463226,15.0,2.23000001907349,0.0 -InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2,0.188999995589256,1.37147521972656,3.0,1.17110002040863,16.0,67.0607986450195,31.0,1.78999996185303,3.0 -InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,2.7039999961853,0.00217155995778739,13.0,-0.0465999990701675,14.0,2.88579988479614,19.0,2.00999999046326,1.0 -InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,2.45099997520447,3.72100003005471e-05,9.0,0.00609999988228083,12.0,15.7062997817993,19.0,2.23000001907349,0.0 -InChI=1S/CH2Cl2/c2-1-3/h1H2,1.51900005340576,1.15111446380615,0.0,1.07290005683899,2.0,16.4382991790771,5.0,1.35000002384186,0.0 -InChI=1S/CH2ClF/c2-1-3/h1H2,1.38199996948242,0.600624978542328,0.0,0.774999976158142,2.0,11.5198001861572,5.0,1.35000002384186,0.0 -InChI=1S/CH3NO2/c1-2(3)4/h1H3,0.34799998998642,0.0787363573908806,2.0,-0.280600011348724,3.0,8.30230045318604,7.0,1.24000000953674,0.0 -InChI=1S/CH4N2O2/c2-1-3(4)5/h1-2H2,-0.968999981880188,3.61456155776978,2.0,-1.90120005607605,4.0,11.4048004150391,9.0,1.12999999523163,1.0 -InChI=1S/CHBr3/c2-1(3)4/h1H,3.08800005912781,4.96665811538696,0.0,2.228600025177,3.0,29.7896995544434,5.0,1.24000000953674,0.0 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,2.41199994087219,3.31604099273682,0.0,1.82099997997284,3.0,24.172700881958,5.0,1.24000000953674,0.0 -InChI=1S/CHCl3/c2-1(3)4/h1H,2.07399988174438,2.6153359413147,0.0,1.6172000169754,3.0,21.364200592041,5.0,1.24000000953674,0.0 diff --git a/regression/RAT_test.csv b/regression/RAT_test.csv deleted file mode 100644 index 09dbed4..0000000 --- a/regression/RAT_test.csv +++ /dev/null @@ -1,52 +0,0 @@ -InChI,pTD50 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.48885285535388 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",2.56557263123595 -"InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3",3.30968025617307 -"InChI=1S/C10H9N3O3/c1-6-5-7(2)12-10(11-6)8-3-4-9(16-8)13(14)15/h3-5H,1-2H3",5.19781960757642 -"InChI=1S/C11H10N6O5/c1-5(18)12-10-14-9(15-11(16-10)13-6(2)19)7-3-4-8(22-7)17(20)21/h3-4H,1-2H3,(H2,12,13,14,15,16,18,19)",4.33683500354227 -"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",5.10875793816446 -"InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)",3.92643992336428 -"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2",2.73435717993043 -"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",4.14120323414877 -"InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,16-17H,1-3H3",4.52446780256691 -"InChI=1S/C14H15N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18)",5.10722330482252 -"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",5.52827950532593 -"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",3.62171420741785 -"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)",8.51557179915063 -"InChI=1S/C16H14N4O3S/c21-20(22)14-6-5-13(24-14)15-17-12-4-2-1-3-11(12)16(18-15)19-7-9-23-10-8-19/h1-6H,7-10H2",4.83293215748787 -"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",3.46279699800887 -"InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3",4.67742832179827 -"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",3.00827189383879 -"InChI=1S/C18H14N4O7S/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12/h1-11,19-20H,(H,27,28,29)",2.40086858433636 -"InChI=1S/C18H15N3O/c1-21(20-22)16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-13H,1H3",5.61691824263091 -"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3",6.46774909022524 -"InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)",2.87532242643053 -"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",6.47264117265955 -"InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3",5.73762285875136 -"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",3.63075747577641 -"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",5.26287646032642 -"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",1.80974434251832 -"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",5.03825180246457 -"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",4.49496221948995 -"InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",4.62647928984967 -"InChI=1S/C5H10N2O2/c1-2-3-7(6-9)4-5-8/h2,8H,1,3-5H2",5.42334666301952 -"InChI=1S/C5H10N2O3/c1-3-7(6-9)5(8)10-4-2/h3-4H2,1-2H3",6.20861434246114 -"InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3",3.91916457331105 -"InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2",4.56577604507794 -"InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,7,9H",3.1149635959631 -"InChI=1S/C7H15N3O2/c1-2-3-4-5-6-10(9-12)7(8)11/h2-6H2,1H3,(H2,8,11)",5.52846311850712 -"InChI=1S/C7H7FN2O/c1-10(9-11)7-4-2-6(8)3-5-7/h2-5H,1H3",5.78138024574518 -"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3",3.99195099892467 -"InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)",5.4399811298365 -"InChI=1S/C8H6N4O4S/c1-4(13)9-8-11-10-7(17-8)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)",4.45876394101934 -"InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)",4.70106568919261 -"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",4.58005920868396 -"InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)",6.92247217541964 -"InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)",4.1531049281837 -InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,3.76339580484023 -InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,3.07443253433142 -InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H,4.39348121120825 -InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,2.24837530855804 -InChI=1S/C5H10N4O2/c10-6-8-2-1-3-9(7-11)5-4-8/h1-5H2,6.41021797082138 -InChI=1S/C5H3Cl5/c1-2(4(7)8)3(6)5(9)10/h1H3,3.56260160882032 -InChI=1S/CH2ClF/c2-1-3/h1H2,3.39621640776328 diff --git a/regression/RAT_training.csv b/regression/RAT_training.csv deleted file mode 100644 index a753e74..0000000 --- a/regression/RAT_training.csv +++ /dev/null @@ -1,461 +0,0 @@ -InChI,pTD50 -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",5.21946539853086 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",3.35659696502858 -"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",4.64357925928341 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",3.9860523434476 -"InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2",4.20578488769569 -"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",3.06004002471136 -"InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",4.20600860942994 -"InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3",6.31688546219751 -"InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)",5.13003969678269 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-"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3",6.17085318540029 -"InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3",5.30041939424586 -"InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)",2.09017572556797 -"InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3",5.90895830273325 -"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3",5.37214636977696 -"InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3",3.82363866766537 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-"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",2.73677040302587 -"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",4.9722806996673 -"InChI=1S/C26H36O6/c1-4-5-6-22-31-21-12-18-17-8-7-15-11-16(28)9-10-24(15,2)23(17)19(29)13-25(18,3)26(21,32-22)20(30)14-27/h9-11,17-19,21-23,27,29H,4-8,12-14H2,1-3H3",6.18403788324544 -"InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3",1.93315552252686 -"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",2.90356684209959 -"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",3.13264986225449 -"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2",0.533060529194463 -"InChI=1S/C2H3Br/c1-2-3/h2H,1H2",3.76200581191281 -"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",4.00982435354065 -"InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3",1.34701076846994 -"InChI=1S/C2H3F/c1-2-3/h2H,1H2",3.36213946534549 -"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",3.9273069384528 -"InChI=1S/C2H4O/c1-2-3/h2H,1H3",2.45927972055858 -"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",2.86410115334094 -"InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3",4.16550439854075 -"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",6.04609509705206 -"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",2.51607417320709 -"InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)",3.12263054599267 -"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",0.465513853849645 -"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",3.81513774532087 -"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",0.703885129161544 -"InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,35-36H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)",5.68872271011469 -"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",2.74701465834237 -"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",4.28834258380051 -"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",6.29866674925968 -"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",5.72490424866783 -"InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",4.51725877549488 -"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",5.68234366876992 -"InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3",4.5273616057337 -"InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)",5.30594405884234 -"InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1",2.04349300781318 -"InChI=1S/C37H37N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)",2.12372181723647 -"InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1",3.06627682705081 -"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",6.09092104990939 -"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",3.4969023125058 -"InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)",3.5124549530458 -"InChI=1S/C3H3N3O3/c7-2-1-6(5-9)3(8)4-2/h1H2,(H,4,7,8)",3.46936566794139 -"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",3.04520284649197 -"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",5.96022368501668 -"InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3",4.43018823330952 -"InChI=1S/C3H5N3O4/c4-3(9)6(5-10)1-2(7)8/h1H2,(H2,4,9)(H,7,8)",4.53310469677289 -"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",3.09374041825525 -"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",4.2777035647483 -"InChI=1S/C3H6FN3O2/c4-1-2-7(6-9)3(5)8/h1-2H2,(H2,5,8)",6.03373633499879 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",4.09918693775148 -"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",2.23449731169154 -"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",2.89244724142957 -"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",4.23824864531686 -"InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)",5.09177340564027 -"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",5.73680813248407 -"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",3.78109528908523 -"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",3.33389460379884 -"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",6.24344982261863 -"InChI=1S/C3H8N2O2/c1-5(4-7)2-3-6/h6H,2-3H2,1H3",4.9068939759474 -"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",2.24858799398046 -"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",6.58592914451313 -"InChI=1S/C4H10N2O2/c1-4(7)3-6(2)5-8/h4,7H,3H2,1-2H3",6.40679575648186 -"InChI=1S/C4H10N2O2/c1-6(5-8)3-2-4-7/h7H,2-4H2,1H3",4.85226865945976 -"InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3",5.31730603407234 -"InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)",3.66100401673522 -"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",3.05971226749893 -"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",1.80569079026105 -"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",2.22283195036795 -"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",4.03218317141919 -"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",3.85020595968309 -"InChI=1S/C4H5N3O3/c8-3-1-2-7(6-10)4(9)5-3/h1-2H2,(H,5,8,9)",6.16308884733089 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-"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",3.77033523295132 -"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3",3.93319667579242 -"InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3",3.06298104666121 -"InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3",2.38612116689312 -"InChI=1S/C8H16N2O3/c1-3-5-6-7-10(9-12)8(11)13-4-2/h3-7H2,1-2H3",5.27035431690612 -"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",5.35984206920439 -"InChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3",5.58123365634316 -"InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)",4.75038876702447 -"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)",3.1646761112904 -"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",3.65029960033674 -"InChI=1S/C8H8N2O2/c1-10(9-12)8(11)7-5-3-2-4-6-7/h2-6H,1H3",4.7060685248633 -"InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)",4.62959891577846 -"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",3.336208588474 -"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",2.48483915425016 -"InChI=1S/C9H10N4O3S/c1-12(2)11-9-10-6(5-17-9)7-3-4-8(16-7)13(14)15/h3-5H,1-2H3,(H,10,11)",5.79250597147416 -"InChI=1S/C9H10N4O4/c1-6-5-12(9(14)11-6)10-4-7-2-3-8(17-7)13(15)16/h2-4,6H,5H2,1H3,(H,11,14)",4.64940104708824 -"InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)",5.30159610676488 -"InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2",3.53314351816948 -"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",3.18081552474853 -"InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2",6.2675598675758 -"InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2",5.34350908520181 -"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3",1.4413848596212 -"InChI=1S/C9H12N2O/c1-11(10-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",7.21625451343509 -"InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)",2.52578990011192 -"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",4.41750638513513 -"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",3.60465765083923 -"InChI=1S/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)",1.82101756437355 -"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",2.05774435547947 -"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",5.26041442149961 -"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",3.96786153715593 -"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",1.4664412372466 -"InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3",4.68357319326289 -"InChI=1S/C9H18N6O6/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h16-21H,1-6H2",4.47751293655922 -"InChI=1S/C9H19N3O2/c1-3-5-7-10-9(13)12(11-14)8-6-4-2/h3-8H2,1-2H3,(H,10,13)",4.6723270779768 -"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",3.97911289346874 -"InChI=1S/C9H4F3N3O4S/c10-9(11,12)7(16)14-8-13-4(3-20-8)5-1-2-6(19-5)15(17)18/h1-3H,(H,13,14,16)",4.655561474368 -"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",2.1599103265753 -"InChI=1S/C9H8N4O2S/c1-13(12-15)9(14)11-8-10-6-4-2-3-5-7(6)16-8/h2-5H,1H3,(H,10,11,14)",5.32029631494156 -"InChI=1S/C9H8N4O2S/c10-12-9-11-8(5-16-9)6-1-3-7(4-2-6)13(14)15/h1-5H,10H2,(H,11,12)",4.8668697260201 -"InChI=1S/C9H8N4O5/c1-5(14)10-4-7-11-9(12-18-7)6-2-3-8(17-6)13(15)16/h2-3H,4H2,1H3,(H,10,14)",3.62647092481015 -"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",1.6979704162467 -"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",2.78289565623747 -"InChI=1S/CCl4/c2-1(3,4)5",3.74297224617139 -"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",2.8880736174379 -InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H,4.22665997757143 -InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22,2.45814812392451 -InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,3.87858209807416 -InChI=1S/C12H24N2O/c15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2,4.28958854347125 -InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,10.1367472755469 -InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H,5.10865216180835 -InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,4.83255095633782 -InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,2.83021322983197 -InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H,3.15259466192572 -InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,4.87068890505243 -InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,5.42147536642318 -InChI=1S/C2Cl2/c3-1-2-4,4.42350581432894 -InChI=1S/C2Cl4/c3-1(4)2(5)6,3.05830086007427 -InChI=1S/C2F4/c3-1(4)2(5)6,2.97068136160175 -InChI=1S/C2H3N3O/c1-5(2-3)4-6/h1H3,5.24850880103997 -InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,5.09199350420523 -InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,3.83110051122664 -InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,7.50787098337271 -InChI=1S/C2H4O/c1-2-3-1/h1-2H2,3.31559154793745 -InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3,6.2013263128505 -InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,5.88789362236984 -InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3,5.21664741512273 -InChI=1S/C2H6O3P/c1-4-6(3)5-2/h1-2H3/q+1,2.89457502544569 -InChI=1S/C3H4N2O3/c6-3-5(4-7)1-2-8-3/h1-2H2,5.47927983357512 -InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H,2.77135045822477 -InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,4.69335743311508 -InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2,4.50254055834192 -InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,5.23528582920274 -InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,5.09797059141671 -InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2,6.02747529311894 -InChI=1S/C4H8N2O2/c7-5-6-3-1-2-4-8-6/h1-4H2,3.67929551746126 -InChI=1S/C4H8N2OS/c7-5-6-1-3-8-4-2-6/h1-4H2,4.38959406728401 -InChI=1S/C4H8N4O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H2,5.93865262629478 -InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,2.51848993496835 -InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,4.90212389876959 -InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,2.14823064206993 -InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,3.07016108984666 -InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,4.86792279102072 -InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,2.35843560350659 -InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,2.658674012621 -InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,3.68375103425424 -InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,2.66483016353938 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,4.41441834335918 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.30815710973096 -InChI=1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2,6.57540443702222 -InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,4.05326684897433 -InChI=1S/C7H4N2O3S/c10-9(11)7-2-1-6(12-7)5-3-13-4-8-5/h1-4H,4.40730325057983 -InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,2.06870864950788 -InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,2.44500390593528 -InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2,3.43700909218242 -InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,4.24882745226403 -InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,3.57149105969388 -InChI=1S/CH2Cl2/c2-1-3/h1H2,2.06933268261446 -InChI=1S/CH3NO2/c1-2(3)4/h1H3,3.17923358673098 -InChI=1S/CH4N2O2/c2-1-3(4)5/h1-2H2,3.64057703771581 -InChI=1S/CHBr3/c2-1(3)4/h1H,2.59108282254156 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,3.35405012288194 -InChI=1S/CHCl3/c2-1(3)4/h1H,2.65861827794525 diff --git a/regression/Rat_TD50.csv b/regression/Rat_TD50.csv deleted file mode 100644 index b8e7d38..0000000 --- a/regression/Rat_TD50.csv +++ /dev/null @@ -1,512 +0,0 @@ -InChI,TD50 -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",6.0330177276964924e-06 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",3.244495264686663e-06 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",0.00043994970919703543 -"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",2.2720649427514972e-05 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",0.002719113704579712 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",0.00010326369394436919 -"InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2",6.226085958013753e-05 -"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",0.000870883325385754 -"InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",6.222879488447862e-05 -"InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3",4.820749199437177e-07 -"InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)",7.4124248477187434e-06 -"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",0.006974831460172528 -"InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3",0.0004901395456118142 -"InChI=1S/C10H14N2O4S/c1-9-3-5-10(6-4-9)17(14,15)16-8-7-12(2)11-13/h3-6H,7-8H2,1-2H3",1.8583381114561576e-05 -"InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3",4.92245696553951e-07 -"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3",0.0014974235506554966 -"InChI=1S/C10H22N2O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h3-10H2,1-2H3",2.1632403730435516e-05 -"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",0.00022964481059732024 -"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",0.00021027855319187764 -"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",0.0004302120610230685 -"InChI=1S/C10H9N3O3/c1-6-5-7(2)12-10(11-6)8-3-4-9(16-8)13(14)15/h3-5H,1-2H3",6.3413305571383615e-06 -"InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H",2.8566134612626775e-06 -"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",4.0963737507195335e-06 -"InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)",2.3660089767087102e-05 -"InChI=1S/C11H10N6O5/c1-5(18)12-10-14-9(15-11(16-10)13-6(2)19)7-3-4-8(22-7)17(20)21/h3-4H,1-2H3,(H2,12,13,14,15,16,18,19)",4.604314667354591e-05 -"InChI=1S/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)/p+1",1.810175749280429e-05 -"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",7.784703245705386e-06 -"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)",0.0014209428213546574 -"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",0.00653470112242796 -"InChI=1S/C11H13N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-6H,7H2,1-2H3,(H,12,14)",8.021422928807677e-05 -"InChI=1S/C11H14N2O4/c1-8(2)16-9-6-4-5-7-10(9)17-11(14)13(3)12-15/h4-8H,1-3H3",1.5278716957151107e-06 -"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",0.004575220187718352 -"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",0.00011053276230350284 -"InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)",3.988529436651886e-05 -"InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)",0.0038199366739386596 -"InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)",0.005464320717872663 -"InChI=1S/C11H24N2O/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h3-11H2,1-2H3",6.289901563040529e-06 -"InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)",0.00011845682188405279 -"InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)",9.716202697526606e-06 -"InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2",0.00011101160011962299 -"InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2",0.0001711684110518333 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-"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",0.3423624662033628 -"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",0.00015306019231813584 -"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",0.19774926175056054 -"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",0.0154972863401556 -"InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,35-36H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)",2.047751675191091e-06 -"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",0.001790545418382054 -"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",5.148223778774814e-05 -"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",5.027282041037047e-07 -"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",1.8840644339192986e-06 -"InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",3.039073646147917e-05 -"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",2.0780516188022275e-06 -"InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3",2.9691927692733255e-05 -"InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)",4.943743628893385e-06 -"InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1",0.009047050034665396 -"InChI=1S/C37H37N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)",0.007521044923841458 -"InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1",0.0008584661454336998 -"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",8.111084952991463e-07 -"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",0.0003184913835831074 -"InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)",0.0003072876081104609 -"InChI=1S/C3H3N3O3/c7-2-1-6(5-9)3(8)4-2/h1H2,(H,4,7,8)",0.00033933943472868125 -"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",0.0009011501379210311 -"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",1.0959135963102865e-06 -"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",9.156894225662461e-06 -"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",3.19917340276402e-05 -"InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3",3.713742319970784e-05 -"InChI=1S/C3H5N3O4/c4-3(9)6(5-10)1-2(7)8/h1H2,(H2,4,9)(H,7,8)",2.9301867705126744e-05 -"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",0.0008058599670786315 -"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",5.275898541797904e-05 -"InChI=1S/C3H6FN3O2/c4-1-2-7(6-9)3(5)8/h1-2H2,(H2,5,8)",9.252597389139177e-07 -"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",7.958167252680205e-05 -"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",0.005827773822115748 -"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",0.0012810107036708787 -"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",5.7776516653811276e-05 -"InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)",8.095181573727152e-06 -"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",1.8331241017503934e-06 -"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",0.00016554067088024558 -"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",0.00046355940440810363 -"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",5.7088703133069e-07 -"InChI=1S/C3H8N2O2/c1-5(4-7)2-3-6/h6H,2-3H2,1H3",1.2390990501201209e-05 -"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",0.005641726207027164 -"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",2.594602639053546e-07 -"InChI=1S/C4H10N2O2/c1-4(7)3-6(2)5-8/h4,7H,3H2,1-2H3",3.919261519708453e-07 -"InChI=1S/C4H10N2O2/c1-6(5-8)3-2-4-7/h7H,2-4H2,1H3",1.4051779962669549e-05 -"InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3",4.816083033446413e-06 -"InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",2.363310095359939e-05 -"InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)",0.00021827097241410305 -"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",0.0008715408194102702 -"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",0.015642609715003038 -"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",0.0059864319438149675 -"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",9.285746613043489e-05 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-"O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O",6183.000000000000000 diff --git a/regression/swissMouse_chron_LOAEL_mmol.csv b/regression/swissMouse_chron_LOAEL_mmol.csv deleted file mode 100644 index 102a8b5..0000000 --- a/regression/swissMouse_chron_LOAEL_mmol.csv +++ /dev/null @@ -1,394 +0,0 @@ -SMILES,LOAEL parental as dose (mmol/kg bw per day) -O=P(OCC)(SC(C)CC)SC(C)CC,0.0005214647946645646 -C1CNC(=S)NC1,0.0017213967807490692 -CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.0016588317479976395 -FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1,0.0032299414713072455 -CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.0022568337247128047 -CCSCSP(OCC)(OCC)=S,0.0034565205655226585 -S=P(OCC)(OCC)SCSC(C)(C)C,0.003120334583633435 -ClC(C(SCC(O)=O)=C3)=CC(F)=C3\N=C2/SC(N1CCCCN12)=O,0.0025650712402365693 -O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl,0.004077591462568489 -S=P(OCC)(OCC)SCSP(OCC)(OCC)=S,0.003043101917348465 -ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.0027016035498978173 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-"CC(C)OC(NC(C(C)C)C(NC(C1=CC=C(Cl)C=C1)CC(OC)=O)=O)=O",1000.000000000000000 -"OC(CNCP(O)(O)=O)=O",1214.000000000000000 -"O=S(C1=C(S(CC)(=O)=O)N=C2N1C=CC=C2)(NC(NC3=NC(OC)=CC(OC)=N3)=O)=O",1296.500000000000000 -"[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[Al+3]",1305.000000000000000 -"O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O",2088.000000000000000 diff --git a/regression/swissRat_chron_LOAEL_mmol.csv b/regression/swissRat_chron_LOAEL_mmol.csv deleted file mode 100644 index 997d8a4..0000000 --- a/regression/swissRat_chron_LOAEL_mmol.csv +++ /dev/null @@ -1,494 +0,0 @@ -SMILES,LOAEL parental as dose (mmol/kg bw per day) -[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.00020190555530632425 -ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.00013496580117055152 -CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.0002764719511333511 -S=P(OCC)(OCC)SCSC(C)(C)C,0.00034670385697674235 -CCSCSP(OCC)(OCC)=S,0.0006144925475253195 -CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.0005861906011027885 -S=P(OC)(OC)SCC(NC)=O,0.000872381733741038 -S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.0007185764991867223 -O=P(OC)(OC)SCCS(CC)=O,0.0008932752807580748 -O=P(OCC)(SC(C)CC)SC(C)CC,0.0008210296720157477 -O=P(SC)(OC)N,0.0020548549325897737 -CCS(CCSP(OC)(OC)=O)(=O)=O,0.0011437981092748413 -O=P(OC)(OC)SCCSCC,0.001519854088965729 -O=P(OC)(OC)O/C(C)=C/C(OC)=O,0.0015614663384413926 -O=C1N(P(OCC)(SC(C)CC)=O)CCS1,0.001341107599716744 -CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.0012166633663470796 -O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.001516363034790411 -O=C(C2=CC=C(S(=O)(C)=O)C=C2[N+]([O-])=O)C1C(CCCC1=O)=O,0.001414591694222218 -O=P(SCCC)(OCC)SCCC,0.002063225311384027 -S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.0018996422061897484 -S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.002089606472099723 -S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.0021168829879502555 -S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.0025868754613179463 -N4(N=CN=C4)[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.0018110419025972907 -CC2(C)OC1=CC=CC(OC(NC)=O)=C1O2,0.0035838244976124515 -O=[N+]([O-])C(Cl)(Cl)Cl,0.006083642787963147 -S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.002852364738724816 -ClC1=CC(Cl)=C(OP(OC)(OC)=S)N=C1Cl,0.003100456591840454 -O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.002596303652874617 -CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O,0.0009918273033473258 -FC(F)(F)C1=CC=C(N[C@@H]([C@H](C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C(Cl)=C1,0.001988416717024977 -O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl,0.0038990829980641837 -O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O,0.002381932321850521 -C(C(CCl)O)O,0.009951195933270719 -O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.005288078037050265 -FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O,0.0033027779077186826 -S=P(OCC)(OCC)OC(C=C2)=CC1=C2C(C)=C(Cl)C(O1)=O,0.0033630532459809582 -ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.005398114462735858 -CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S,0.004149211896481245 -O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.003608862040355308 -O=P(OCC)(OCC)O/C(C1=CC=C(Cl)C=C1Cl)=C/Cl,0.004171650398342553 -CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C,0.003907559846623587 -ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.006921775895097049 -CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.005493362006308507 -O=C(N(C)C)NC1=CC(Cl)=C(Cl)C=C1,0.007293179580314936 -O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.005603950401492444 -CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CC(OC(C1)C)C,0.005601648122412352 -ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.0074006409463509264 -S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.005689123251910172 -S=P(OCC)(OCC)SCSP(OCC)(OCC)=S,0.004681695305160139 -S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.005672488506643871 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-ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.00821343424858256 -COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1,0.01298475189092086 -[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.021168377697732887 -ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.008385443694386083 -S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.012605530348696702 -O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.010713392485187262 -CNC(ON=C(SC)C(N(C)C)=O)=O,0.019109609238234706 -FC(F)(F)C1=CC=C(C(S(C)(=O)=NC#N)C)C=N1,0.015292167409562457 -S=C(S)NC,0.04011276528748593 -O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1,0.016680921188449865 -CC(C)(C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1)C,0.014686613132547533 -ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.01616065190994549 -O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3,0.01268036889326992 -CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C,0.009909494556264633 -CNC(ON=C(SC)C(N(C)C)=O)=O,0.022347753176858155 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-O=S(NC1=NN2C(N=C(OC)C=C2OC)=N1)(C3=C(OC)N=CC=C3C(F)(F)F)=O,2.302288500094267 -CC(C)OC(NC(C(C)C)C(NC(C1=CC=C(Cl)C=C1)CC(OC)=O)=O)=O,2.5070128670931195 -OC(CNCP(O)(O)=O)=O,7.180326992327815 -O=S(C1=C(S(CC)(=O)=O)N=C2N1C=CC=C2)(NC(NC3=NC(OC)=CC(OC)=N3)=O)=O,2.7556956072872962 -[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[Al+3],3.6853523538557287 -O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,5.08765706618306 diff --git a/regression/swissRat_chron_LOAEL_mmol.json b/regression/swissRat_chron_LOAEL_mmol.json deleted file mode 100644 index 10b52ac..0000000 --- a/regression/swissRat_chron_LOAEL_mmol.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/test-correlation-plot.R b/test-correlation-plot.R new file mode 100644 index 0000000..b8cbb76 --- /dev/null +++ b/test-correlation-plot.R @@ -0,0 +1,15 @@ +library(ggplot2) +library(grid) +library(gridExtra) + +experimental <- read.csv("data/median-correlation.csv",header=T) +p1 = qplot(-log10(mazzatorta),-log10(swiss),data=experimental,xlab="-log10(LOAEL Mazzatorta median)",ylab="-log10(LOAEL Swiss Federal Office median)",main="Experimental data") + geom_point() + geom_abline(intercept=0.0) + xlim(-1,4) + ylim(-1,4) + +combined = read.csv("data/combined-test-predictions.csv",header=T) + +p2 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=combined,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Combined") + geom_point() + geom_abline(intercept=0.0) + xlim(-1,4) + ylim(-1,4) + +pdf('figure/test-correlation.pdf') +grid.arrange(p1,p2,ncol=1) +dev.off() + diff --git a/test-prediction-plot.R b/test-prediction-plot.R new file mode 100644 index 0000000..d1d6acb --- /dev/null +++ b/test-prediction-plot.R @@ -0,0 +1,21 @@ +library(ggplot2) + +combined = read.csv("data/combined-test-predictions.csv",header=T) +test <- read.csv("data/test.csv",header=T) +n = c("SMILES","LOAEL","Source") + +data = data.frame(factor(test$SMILES),test$LOAEL,factor(test$Dataset)) +names(data) = n +data$Type = "experimental" +comb = data.frame(factor(combined$SMILES),combined$LOAEL_predicted,factor(combined$Dataset)) +names(comb) = n +comb$Type = "predicted" +data = rbind(data,comb) +data$LOAEL = -log(data$LOAEL) +data$SMILES <- reorder(data$SMILES,data$LOAEL) +#img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),shape=Source,color=Type)) +img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Type)) +img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) +img <- img + geom_point() + +ggsave(file='figure/test-prediction.pdf', plot=img,width=12, height=8) diff --git a/test-validation.rb b/test-validation.rb new file mode 100644 index 0000000..5edd6e6 --- /dev/null +++ b/test-validation.rb @@ -0,0 +1,26 @@ +require_relative "include.rb" + +test = Dataset.from_csv_file(File.join(DATA,"test.csv")) + +file = File.join(DATA,ARGV[0]) +dataset = Dataset.from_csv_file file +model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression") +#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") +#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average") +validation = RegressionValidation.create model, dataset, test +csv_file = file.sub(".csv","-test-predictions.csv") +id_file = file.sub(".csv","-test-predictions.id") +File.open(id_file,"w+"){|f| f.puts validation.id} +name = File.basename(ARGV[0],".csv") + +data = [] +validation.predictions.each do |p| + data << [Compound.find(p[0]).smiles, p[1].median, p[2], p[3],"#{name}-prediction"] +end + +data.sort!{|a,b| a[1] <=> b[1]} + +CSV.open(csv_file,"w+") do |csv| + csv << ["SMILES","LOAEL_measured_median","LOAEL_predicted","Confidence","Dataset"] + data.each{|r| csv << r} +end diff --git a/unique-smiles.rb b/unique-smiles.rb new file mode 100644 index 0000000..d35ce90 --- /dev/null +++ b/unique-smiles.rb @@ -0,0 +1,19 @@ +require_relative "include.rb" + +input = Dataset.from_csv_file File.join(ARGV[0]) +outname = File.join(File.dirname(ARGV[0]),"#{ARGV[1]}.csv") + +data = [] +input.compounds.each_with_index do |cid,i| + c = Compound.find cid + # round to 5 significant digits in order to detect duplicates + v = input.data_entries[i].first.signif(5) + data << [c.smiles,v,ARGV[1]] +end + +data.sort!{|a,b| a[1] <=> b[1]} + +CSV.open(outname,"w+") do |csv| + csv << ["SMILES","LOAEL","Dataset"] + data.each{|r| csv << r} +end -- cgit v1.2.3