author helma@in-silico.ch Wed, 14 Nov 2018 12:35:17 +0000 (13:35 +0100) committer helma@in-silico.ch Wed, 14 Nov 2018 12:35:17 +0000 (13:35 +0100)
 README.md patch | blob | history data/Lowest_observed_adverse_effect_level-Rats.csv patch | blob | history ext/lazar/extconf.rb patch | blob | history lib/dataset.rb patch | blob | history lib/download.rb patch | blob | history lib/import.rb patch | blob | history lib/model.rb patch | blob | history test/use_cases.rb patch | blob | history

index 1f62c36..0e9a87d 100644 (file)
@@ -31,31 +31,80 @@ Tutorial

Execute the following commands either from an interactive Ruby shell or a Ruby script:

-### Create and use `lazar` models for small molecules
+  Import `lazar`

-#### Create a training dataset
+  ```
+  require 'lazar'
+  include OpenTox
+  ```

-  Create a CSV file with two columns. The first line should contain either SMILES or InChI (first column) and the endpoint (second column). The first column should contain either the SMILES or InChI of the training compounds, the second column the training compounds toxic activities (qualitative or quantitative). Use -log10 transformed values for regression datasets. Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source" and "unit" (regression only). You can find example training data at [Github](https://github.com/opentox/lazar-public-data).
+### Create and use `lazar` models for small molecules

-#### Create and validate a `lazar` model with default algorithms and parameters
+#### Create and validate public `lazar` models

-  `validated_model = Model::Validation.create_from_csv_file EPAFHM_log10.csv`
+  `public_models = Import.public_data`

-  This command will create a `lazar` model and validate it with three independent 10-fold crossvalidations.
+  This command creates models for all training data in the data folder and validates them with 5 independent crossvalidations. This may take some time (several hours). Retrieve validation results with `public_models.crossvalidations`.

-#### Inspect crossvalidation results
+#### Make predictions

-  `validated_model.crossvalidations`
-
-#### Predict a new compound
+##### Single compounds

Create a compound

`compound = Compound.from_smiles "NC(=O)OCCC"`

-  Predict Fathead Minnow Acute Toxicity
+  Select a model
+
+  `model = public_models.first`
+
+  `model.predict compound`
+
+##### Batch predictions
+
+  Create a CSV file with one or two columns: An optional Substance ID and SMILES codes for the substances to be predicted. The first line should contain either "ID,SMILES" or just "SMILES" if there is no ID column.
+
+  Import the dataset
+
+  `dataset = Dataset.from_csv_file batch_file.csv`
+
+  Select a model
+
+  `model = public_models.first`
+
+  Make a batch prediction
+
+  `prediction_dataset model.predict dataset`

-  `validated_model.predict compound`
+  View predictions
+
+  `prediction_dataset.predictions`
+
+#### Create and validate models from your own datasets
+
+##### Create a training dataset
+
+  Create a CSV file with two or three columns: An optional Substance ID, SMILES and toxic activities (qualitative or quantitative). Use -log10 transformed values for quantitative values. The first line should contain "ID" (optional), SMILES and the endpoint name. Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source", "qmrf" (optional) and "unit" (regression only). You can find example training data in the data folder of lazar.
+
+##### Create and validate a `lazar` model with default algorithms and parameters
+
+  `validated_model = Model::Validation.create_from_csv_file training_data.csv`
+
+  This command will create a `lazar` model and validate it with five independent 10-fold crossvalidations. You can use the model in the same way as the public models.
+
+#### Create and validate models from PubChem Assay Data
+
+  If you know the PubChem Assay ID (AID), you can create and validate models directly from PubChem.
+
+
+  `csv_file = Download.pubchem_classification aid: 1205, species: "Rodents", endpoint: "Carcinogenicity", qmrf: {group: "QMRF 4.12. Carcinogenicity", name: "OECD 451 Carcinogenicity Studies"}`
+
+  or
+
+  `csv_file = Download.pubchem_regression aid: 1195, species: "Human", endpoint: "Maximum Recommended Daily Dose", qmrf: {group: "QMRF 4.14. Repeated dose toxicity", name: "OECD 452 Chronic Toxicity Studies"}`
+
+  This will create new CSV and metadata files in the data folder (or update existing ones). Regression data will use -log10 transformed molar values. Use this file either with `Model::Validation.create_from_csv_file` or create all models in the public folder with `Import.public_models`.

#### Experiment with other algorithms

@@ -113,7 +162,6 @@ algorithms = {
training_dataset = Dataset.from_csv_file "EPAFHM_log10.csv"
model = Model::Lazar.create(training_dataset:training_dataset, algorithms:algorithms)
```
-
Please consult the [API documentation](http://rdoc.info/gems/lazar) and [source code](https:://github.com/opentox/lazar) for up to date information about implemented algorithms:

- Descriptor algorithms
@@ -127,10 +175,12 @@ Please consult the [API documentation](http://rdoc.info/gems/lazar) and [source
- [R caret](http://www.rubydoc.info/gems/lazar/OpenTox/Algorithm/Caret)

-You can find more working examples in the `lazar` `model-*.rb` and `validation-*.rb` [tests](https://github.com/opentox/lazar/tree/master/test).
+You can find more working examples in the `lazar`  [tests](https://github.com/opentox/lazar/tree/master/test).

### Create and use `lazar` nanoparticle models

+*eNanoMapper import is currently broken, because API and data models change unpredictably and we have no resources to track these changes. Please contact info@in-silico.ch, if you want to fund the further development of nanoparticle models*
+
#### Create and validate a `nano-lazar` model from eNanoMapper with default algorithms and parameters

`validated_model = Model::Validation.create_from_enanomapper`
@@ -191,4 +241,4 @@ Documentation

---------
-Copyright (c) 2009-2017 Christoph Helma, Martin Guetlein, Micha Rautenberg, Andreas Maunz, David Vorgrimmler, Denis Gebele. See LICENSE for details.
+Copyright (c) 2009-2018 Christoph Helma, Martin Guetlein, Micha Rautenberg, Andreas Maunz, David Vorgrimmler, Denis Gebele. See LICENSE for details.
index 3bff70a..cf04424 100644 (file)
-SMILES,LOAEL,Dataset
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-[O-]S(=O)(=O)NC1CCCCC1.[Na+],-1.2528772925637603,mazzatorta
-OCC(C1OC(=O)C(=C1O)O)O,-1.2386231053847003,mazzatorta
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-OCCO,-1.1709068089307477,mazzatorta
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-NC(=S)NNC(=S)N,-0.7996024258846957,mazzatorta
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-CCOc1ccc(cc1N)NC(=O)C,-0.7854010249923875,mazzatorta
-OC(=O)CNCP(=O)(O)O,-0.7719253789441974,mazzatorta
-Oc1ccccc1c1ccccc1,-0.7690226551851297,mazzatorta and swiss
-OC(=O)CNCP(=O)(O)O,-0.745051357794347,swiss
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-[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],-0.5664846315071651,swiss
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-OC(=O)CNCP(=O)(O)O,-0.24905152880508483,mazzatorta and swiss
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-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,-0.06419583586464264,mazzatorta
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-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,mazzatorta and swiss
-Cc1cc(C)nc(n1)Nc1ccccc1,-0.04497070529276922,swiss
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-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,-0.004321373782642578,mazzatorta
-Oc1noc(c1)C,0.0003866941933463142,swiss
-CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.00221620394895718,mazzatorta
-Oc1cccc2c1nccc2,0.00650645523101598,mazzatorta
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.014905998457995392,mazzatorta and swiss
-O=N(=O)c1cccc2c1cccc2,0.020984577481043508,mazzatorta
-OCCNc1ccc(cc1OCCO)N(=O)=O,0.024388995821753138,mazzatorta
-Nc1nc(NC2CC2)nc(n1)N,0.027463929127743564,swiss
-COP(=O)OC,0.04158425126817697,mazzatorta
-ClCCP(=O)(O)O,0.042579494938849424,swiss
-OCCn1c(C)ncc1[N+](=O)[O-],0.05729763111133231,mazzatorta
-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.0649312805778938,mazzatorta
-ClCC[N+](C)(C)C.[Cl-],0.0653096935781494,swiss
-CCOC(=O)C1OC1(C)c1ccccc1,0.0713276803117519,mazzatorta
-Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.074095155651381,mazzatorta
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,swiss
-CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.0840200858597756,swiss
-OC(C(Cl)(Cl)Cl)O,0.08820873052749173,mazzatorta
-COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.0940800532173745,swiss
-ClC(Br)Cl,0.10044759579324952,mazzatorta
-ClCC[N+](C)(C)C.[Cl-],0.10193883123023993,swiss
-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.10690988899790645,mazzatorta and swiss
-Clc1ccc(c(n1)C(=O)O)Cl,0.10720996964786836,swiss
-Clc1ccc(c(n1)C(=O)O)Cl,0.10720996964786836,swiss
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.10815045306512698,swiss
-CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.1213920435061682,swiss
-O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.12242134816022694,mazzatorta
-COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.12325116643447916,mazzatorta
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.13153778019143403,mazzatorta
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,mazzatorta
-CC1OC(C)OC(C1)OC(=O)C,0.1441236220474085,mazzatorta
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.15197107789074285,swiss
-CCCCOCC(OCC(O)C)C,0.17218502835569832,mazzatorta
-CCCOC(=O)NCCCN(C)C.Cl,0.17556824925514547,swiss
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.18340080321223973,mazzatorta
-CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.18420980481719604,swiss
-Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.18978765094763042,mazzatorta
-COC(=O)c1ccc(cc1)C(=O)OC,0.19130299738850176,mazzatorta
-ClC(C(Cl)Cl)Cl,0.1914986939302926,mazzatorta
-OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.19339272766191082,swiss
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.19703481698704578,swiss
-CN(C(=O)Nc1ccc(cc1)Cl)C,0.2011767757795997,mazzatorta
-O=Cc1ccco1,0.2045023300575414,mazzatorta and swiss
-ClCCl,0.20825322607906688,mazzatorta
-OC(=O)C1C2CCC(C1C(=O)O)O2,0.20919427624554426,mazzatorta
-COCCN(c1c(C)cccc1C)C(=O)CCl,0.21190236661970266,swiss
-NC1CCCCC1,0.21824462534753114,mazzatorta
-COc1cc(Cl)c(cc1Cl)OC,0.21917163032699746,mazzatorta
-COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.22228326139037405,swiss
-NC1CCCCC1,0.22924369090623128,mazzatorta
-ClCCl,0.230105964187831,mazzatorta
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.2448724686893053,mazzatorta
-Nc1ccc(c(c1)N(=O)=O)N,0.24556756610630756,mazzatorta
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.2478132149114476,swiss
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.26004020676066664,mazzatorta
-Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.26105304667829976,mazzatorta
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.26170314076675805,swiss
-CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.26229064755923226,mazzatorta
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.26235420943811166,swiss
-COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.2627675885591969,mazzatorta
-[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.2746274885785479,swiss
-O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.2760684247270624,mazzatorta
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,mazzatorta and swiss
-CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.28374617410396336,swiss
-COc1c(Cl)ccc(c1C(=O)O)Cl,0.28377121583005716,mazzatorta
-CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.29065370490612896,mazzatorta
-CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.29099307039793554,swiss
-CCCOC(=O)NCCCN(C)C.Cl,0.29475225982109493,swiss
-N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.2957207588154646,swiss
-CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.29576366269121235,swiss
-CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.29576366269121235,swiss
-O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.2978797847408851,swiss
-ClC(Cl)Cl,0.29876887487274084,mazzatorta
-COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.3014732021092552,mazzatorta
-OC(=O)C(Oc1cccc(c1)Cl)C,0.30236968685337956,mazzatorta
-CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.3050966001866355,mazzatorta
-CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.30713546264273256,swiss
-CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.3159000388714622,swiss
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.32109939155527684,swiss
-ClCC[N+](C)(C)C.[Cl-],0.32378208897472166,swiss
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.3273757636235727,swiss
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.3286512527182731,mazzatorta
-CC(C#C)(CC)O,0.32910504647978983,mazzatorta
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3306180266382941,swiss
-Cc1cc(N)c(cc1C)C,0.3316606839304537,mazzatorta
-CSC(=O)c1cccc2c1snn2,0.33646868040700656,swiss
-CCSC(=O)N(CC(C)C)CC(C)C,0.33720440522271905,mazzatorta
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.34169281115210776,swiss
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.34350890569841486,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.3506456666356317,swiss
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.35338065059536966,mazzatorta
-CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.3555318676947022,swiss
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3608722506294798,mazzatorta
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.363652544891169,swiss
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3649286265357719,swiss
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,mazzatorta and swiss
-NCCNc1cccc2c1cccc2,0.37248052866231735,mazzatorta
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3734030332190271,mazzatorta
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.3796661101133605,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.3954067884187704,swiss
-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.4021732296220636,mazzatorta
-N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.40346887816639565,swiss
-CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.4039750104769187,swiss
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.40399702961561096,swiss
-COC(=O)Nc1nc2c([nH]1)cccc2,0.40639276248013095,mazzatorta
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.41106754767681414,mazzatorta and swiss
-O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.4254131908061819,swiss
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.43257365514742613,mazzatorta
-Cc1nnc(c(=O)n1N)c1ccccc1,0.4330678000342624,swiss
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.4335389375093063,mazzatorta and swiss
-O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.4343292396214822,swiss
-Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.4343882750979413,swiss
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.4352511081869822,swiss
-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.4417235394286475,mazzatorta
-N=C(NC(=N)N)NCCc1ccccc1,0.4489771869661306,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.44975941346983,mazzatorta
-Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.45437130300715145,mazzatorta
-OC(=O)C(Cl)(Cl)C,0.4562671121127415,mazzatorta
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.4577972175659718,mazzatorta
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.4613885686555222,mazzatorta
-OC(=O)COc1ccc(cc1Cl)Cl,0.46940334082401963,swiss
-CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.47171335503894035,mazzatorta
-OC(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F,0.4769562541646596,swiss
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.4779733071886505,mazzatorta and swiss
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.4795033665674557,swiss
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.48674243602099465,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.49291359170948634,swiss
-OC(=O)CCl,0.4982973080098996,mazzatorta
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.49996946581612567,mazzatorta
-ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.5041366495179556,swiss
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5057897307706736,swiss
-CNC(=O)Oc1cc(C)cc(c1C)C,0.5137821153320272,mazzatorta
-NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.5145909236774223,swiss
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.5178413045887236,swiss
-Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.5180846348916255,swiss
-CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.5209576284133699,mazzatorta
-CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.5227050622218726,swiss
-CNC(=O)Oc1cccc2c1cccc2,0.5240819585605319,swiss
-COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.5244304978725236,mazzatorta
-CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,mazzatorta
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5294866078313349,mazzatorta and swiss
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5406527536056628,swiss
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.5446525636058117,mazzatorta
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.5520361697732551,mazzatorta and swiss
-OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,swiss
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.5521445556544645,swiss
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.5555960442504486,swiss
-CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.5561895988786021,mazzatorta
-ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.5634398293782596,mazzatorta
-OCC(CCl)O,0.5663901566762818,swiss
-Nc1cnn(c(=O)c1Cl)c1ccccc1,0.5674957011389724,swiss
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.5701024413128524,mazzatorta and swiss
-Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.585645126657133,swiss
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5864152712755908,swiss
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5921334169692242,swiss
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.5938005763366871,mazzatorta
-[S]C(=S)NCCNC(=S)S[Mn],0.597669823868334,swiss
-CC1OC(C)OC(OC(O1)C)C,0.6025814576486522,swiss
-CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.6026162443427237,swiss
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6046910839214119,mazzatorta
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.605530807652566,mazzatorta
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6055658314011255,swiss
-Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.6194450778457865,swiss
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.6209484238156326,mazzatorta
-CNC(=O)Oc1ccccc1OC(C)C,0.6216747904039281,mazzatorta
-CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.6216929651431873,mazzatorta
-Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.6216929651431873,swiss
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.6238064131157152,swiss
-Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.6303018610501191,swiss
-CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.6330356796840821,swiss
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.6365196444403993,swiss
-O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.6384421385594775,mazzatorta and swiss
-CNC(=O)Oc1ccccc1OC(C)C,0.6394065864347511,swiss
-Nc1cnn(c(=O)c1Cl)c1ccccc1,0.6466801557572905,swiss
-Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.6485515770908835,mazzatorta
-COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.6502369560120504,mazzatorta
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.653607901682671,swiss
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6536665888044787,swiss
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.6595162253742823,mazzatorta
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.6595558851598816,swiss
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.66220142273775,mazzatorta
-ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.6765828786495807,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6781324193692118,swiss
-CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.6897954111019945,swiss
-O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.6898804626531899,mazzatorta
-Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.6942188487450178,swiss
-C=Cc1ccccc1,0.6954448498795582,mazzatorta
-Nc1ccc(c(c1)N)O,0.6959836634792338,mazzatorta
-c1scc(n1)c1nc2c([nH]1)cccc2,0.7016710119265048,mazzatorta and swiss
-O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.7029620906206402,mazzatorta
-OC(=O)C(Cl)(Cl)C,0.7054456011689532,mazzatorta
-OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.7098095160296959,mazzatorta
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.7103218791002677,swiss
-N#CCNC(=O)c1cnccc1C(F)(F)F,0.7157046517694734,swiss
-COP(=O)(NC(=O)C)SC,0.7187847673886838,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200594271604471,mazzatorta
-O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.7289022077868816,mazzatorta
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7320074096344176,mazzatorta
-CN1CN(C)CSC1=S,0.7331335587788191,mazzatorta
-c1ccc(cc1)Nc1ccccc1,0.7370982373458622,mazzatorta
-CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.742513420926119,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.7443416268287478,mazzatorta and swiss
-COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.7455486046549836,mazzatorta
-CBr,0.7470014198431081,swiss
-N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.7471227074362395,swiss
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.747924056200199,swiss
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.7492385520203118,mazzatorta
-CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.7526160071097443,swiss
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7542899704547085,swiss
-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.7554012986711326,mazzatorta
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.7554012986711326,swiss
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.7562924133382095,swiss
-CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.7564658981679381,mazzatorta
-COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.7609258617641064,mazzatorta
-Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.7618534935689649,mazzatorta and swiss
-Cc1ccc(c2c1cccc2)C,0.7623808700538108,swiss
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.7713430418910647,mazzatorta
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.7722932179393288,swiss
-CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.7727047496082895,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.7731424297112764,mazzatorta
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.7786640204661717,mazzatorta
-C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.780075086811172,swiss
-Cc1cccc2c1n1cnnc1s2,0.7856330784033956,mazzatorta
-CC(OC(=O)Nc1ccccc1)C,0.7909678031634652,swiss
-CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.794903952421516,mazzatorta
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.8012879425395989,mazzatorta and swiss
-COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.8082696066371436,mazzatorta
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.8088844776196935,swiss
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.8102570997584302,swiss
-COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.8115777853641719,mazzatorta
-Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.8145428425980741,mazzatorta
-CCNC(=O)NC(=O)C(=NOC)C#N,0.8156209193414036,mazzatorta
-CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.8156209193414036,swiss
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.8166447297394875,mazzatorta
-CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.816844084565987,mazzatorta
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.8200175747074082,mazzatorta
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.8226655444942998,swiss
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8244012204816238,swiss
-c1scc(n1)c1nc2c([nH]1)cccc2,0.8266097485348047,mazzatorta
-COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.829269030662141,mazzatorta
-c1ccc(cc1)Nc1ccccc1,0.8305313021730596,mazzatorta and swiss
-CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.8328895214033427,mazzatorta
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8340734503909036,swiss
-CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.835290336460121,swiss
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8366596943817484,mazzatorta
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.8379137597591453,swiss
-ClC(=C)Cl,0.8404027320125915,mazzatorta
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.8409745087750948,swiss
-COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.8496734635012924,mazzatorta
-CC(OC(=O)Nc1cccc(c1)Cl)C,0.8526019606523453,swiss
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.8527257000881574,mazzatorta
-CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.8541512434094563,mazzatorta
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.8559865342138013,mazzatorta
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.8600894441243174,swiss
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8617920673318369,swiss
-Cc1cccc2c1n1cnnc1s2,0.8620448764676394,swiss
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8622662052462875,swiss
-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.86261423566603,mazzatorta
-ClC(Br)Br,0.8637869344869751,mazzatorta
-ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.864453931664921,mazzatorta
-O=C(Nc1cnns1)Nc1ccccc1,0.8657910070679165,mazzatorta
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8658866701576757,mazzatorta
-OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.8694411001359859,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8700524427193329,mazzatorta
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.870954940112042,mazzatorta
-CCCN(C(=O)SCC)CCC,0.8792615944570572,mazzatorta
-[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.8854890951511256,swiss
-CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.8863239881028999,mazzatorta
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.8887374863409347,swiss
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,swiss
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.894489815230026,mazzatorta
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.9015293343493707,swiss
-CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.9018410165394664,mazzatorta
-CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.9022916194183701,swiss
-c1coc(c1)c1nc2c([nH]1)cccc2,0.9035418882825467,swiss
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.9056337016638656,swiss
-CNC(=O)ON=C(SC)C,0.9090369234042683,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9204208330298691,mazzatorta and swiss
-CCCCc1c(=O)nc([nH]c1C)NCC,0.9228138459141033,mazzatorta
-COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.9231048061339493,mazzatorta
-CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.9233595563296582,mazzatorta
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.925329811075993,mazzatorta
-CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.9259885539910551,swiss
-Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.926061809364747,mazzatorta
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.926061809364747,mazzatorta
-CNC(=O)O/N=C(\SC)/C,0.9267583523880014,swiss
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.9308130748480904,swiss
-CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,mazzatorta
-CBr,0.9360664758369617,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,0.9364039667089409,swiss
-N#Cc1c(N)nc(nc1N)NC1CC1,0.9368168120324242,mazzatorta
-Oc1ccc(c(c1)C)C,0.9408153823686288,mazzatorta
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432475594325607,mazzatorta
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.9526861841846117,mazzatorta and swiss
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562841419387937,mazzatorta
-CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.9574638632778565,swiss
-CCNc1nc(NC(C)C)nc(n1)Cl,0.9609032895585495,swiss
-ClCC(=O)N(c1ccccc1)C(C)C,0.9639702693434566,mazzatorta
-S=C1NCCNC(=S)S[Mn+2]S1,0.9643301653483193,swiss
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9654517529015312,mazzatorta
-CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.9654517529015312,mazzatorta
-CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.9729767454112964,mazzatorta
-[O-][N+](=O)c1cnc(n1C)C,0.9735075929471604,mazzatorta
-COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.9758017677931314,swiss
-CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C,0.9794315651986374,swiss
-CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.9832172875131593,swiss
-COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.9853114881276623,swiss
-OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.9925936484963287,mazzatorta
-NC(=N)NCCCCCCCCCCCCOC(=O)C,0.9931062920520995,mazzatorta
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,1.0021507314318752,swiss
-Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.0057312516417067,mazzatorta
-Nc1ccc(cc1)Cl,1.0088448353178519,mazzatorta
-[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0114633380715627,swiss
-Cc1nnc(c(=O)n1N)c1ccccc1,1.0157743222650168,swiss
-OC(=O)COc1ccc(cc1C)Cl,1.0236179201622833,swiss
-IC(=C(I)I)I,1.0266458178359923,mazzatorta
-Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.0286081692924771,mazzatorta
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.0293742233117054,mazzatorta and swiss
-Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.031367642488918,swiss
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0323677937959128,swiss
-NC(=O)c1c(Cl)cccc1Cl,1.0332999123599014,swiss
-Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.0357262236334814,swiss
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,swiss
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,mazzatorta
-Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,1.037952834230746,mazzatorta
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.0444517465058447,mazzatorta
-Nc1nc(NC2CC2)nc(n1)N,1.0444950477343224,mazzatorta
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.047226923919808,mazzatorta
-COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,1.0477404634091794,mazzatorta
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.0482837317576947,swiss
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0502734235899835,mazzatorta
-CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,1.050863812602303,mazzatorta
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0565846338083325,swiss
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0571935794041134,swiss
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.0603909026446057,swiss
-CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.0653500770992892,mazzatorta
-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0653500770992892,swiss
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0741672736326,swiss
-CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,1.0760827768868946,mazzatorta
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.0792351019025128,swiss
-COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.0796261914480385,mazzatorta
-ClCCP(=O)(O)O,1.0806708219654175,mazzatorta
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0823684740575847,swiss
-Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.0855457707987952,swiss
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.086355661467734,swiss
-NC(=N)NCCCCCCCCNC(=N)N,1.0914077611524307,swiss
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.0914292030286552,mazzatorta
-CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,1.0968340181230818,mazzatorta
-CCSC(=O)N1CCCCCC1,1.1019882612024983,mazzatorta
-N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.1046327112266383,swiss
-COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.1096404686828705,mazzatorta
-CNC(=O)Oc1cccc2c1cccc2,1.1105470212498103,mazzatorta
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1190378586994414,mazzatorta
-Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.1196724036355312,mazzatorta
-Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1201303088977508,swiss
-CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,1.1227611514363303,mazzatorta
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,1.1269178314119968,swiss
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.130222820427892,mazzatorta and swiss
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,mazzatorta
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,mazzatorta
-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,1.138298355243177,swiss
-CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,1.1405974821668619,mazzatorta
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.1432529892239978,swiss
-COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,1.1443173332617613,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454085716982032,mazzatorta
-CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,1.1520080543334354,swiss
-CSc1nnc(c(=O)n1N)C(C)(C)C,1.1549081642369436,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,mazzatorta
-CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.1560388165278184,swiss
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1607797146866263,mazzatorta
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.16083631708535,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1660755529404674,mazzatorta
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1692125122974353,swiss
-CSc1nnc(c(=O)n1N)C(C)(C)C,1.1726371897097654,swiss
-[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.1772175409292547,mazzatorta
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1806206011079126,mazzatorta
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,mazzatorta and swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1831094015116075,mazzatorta
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1840107302272953,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1865991709300072,swiss
-O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.187507779053734,swiss
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.189774204881748,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,1.1902114152572187,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.1921944677293754,swiss
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.192201228281402,mazzatorta
-O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,1.1940711751182476,swiss
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945535170115598,mazzatorta and swiss
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.1964063352286556,swiss
-ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,1.198143706994319,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.2004664736572608,mazzatorta
-Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,1.2027809477033562,swiss
-[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.2044119266519366,mazzatorta
-CN(C(=S)SSC(=S)N(C)C)C,1.2049058977607419,mazzatorta
-CCNc1nc(SC)nc(n1)NC(C)(C)C,1.2065658549221894,mazzatorta
-COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.2066217621691122,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.2068664410308745,swiss
-CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.2093982050371732,mazzatorta
-CNC(=O)ON=C(SC)C,1.2100810083310742,mazzatorta
-C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,1.212185432936977,swiss
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2165895677016367,mazzatorta
-CSc1nnc(c(=O)n1N)C(C)(C)C,1.2170546392276442,swiss
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2182589824272165,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,mazzatorta and swiss
-Nc1ncn[nH]1,1.2257239703002716,mazzatorta
-Nc1n[nH]cn1,1.2257239703002716,swiss
-NC#N,1.2257239703002716,swiss
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.2267915364902278,swiss
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.2331337601252212,swiss
-CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.2338475101405761,mazzatorta
-CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,1.2405588028663024,swiss
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2435160355573907,swiss
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2436073474297324,mazzatorta and swiss
-CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.2473140302104877,mazzatorta
-CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2479822997809782,mazzatorta
-N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.248543826213122,mazzatorta
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.2493219317505007,swiss
-COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],1.2508978152709322,swiss
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.2525804230510118,swiss
-CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.253093479525902,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544333907376006,mazzatorta
-O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2544489954403404,mazzatorta and swiss
-COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,mazzatorta
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,1.2578957329638771,mazzatorta and swiss
-CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.2580215857840296,swiss
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.2602062139183252,swiss
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.265896559378767,mazzatorta
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2677429840395533,mazzatorta
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2716218656999372,swiss
-NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.2721660588211523,mazzatorta
-O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2728492955894033,swiss
-CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2735988378970775,swiss
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2770454101830115,swiss
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.2774401112445704,mazzatorta
-O=N(=O)c1ccc(c(c1)N)C,1.279187677997853,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2798406965940432,swiss
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.280188271227964,mazzatorta
-CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2841971462426878,swiss
-COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2848577466043891,mazzatorta and swiss
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.285376897128516,mazzatorta
-CNC(=O)Oc1cc(C)c(c(c1)C)C,1.286098038116031,mazzatorta
-COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.286820378541783,swiss
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2868960417984983,mazzatorta
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.287190413172402,mazzatorta and swiss
-CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC,1.2908912329029336,swiss
-C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.2941362877160807,swiss
-CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,1.2961242226802938,mazzatorta
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2969236723843232,mazzatorta and swiss
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2984147471171126,swiss
-COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,1.3000842641666306,mazzatorta
-CN(C(=S)SSC(=S)N(C)C)C,1.3018124301338776,mazzatorta and 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,1.3025526926274749,swiss
-CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.302657301989526,swiss
-Cc1cccc(c1O)C,1.3087946941073485,mazzatorta
-CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,mazzatorta
-S=C1NCCCN1,1.3169619721135797,swiss
-CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,mazzatorta
-[O-][Br](=O)=O,1.321545358579602,mazzatorta
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.322183249787766,swiss
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,1.322776417451734,mazzatorta
-CCCN(C(=O)SCC)CCC,1.3229499580527195,mazzatorta
-Nc1ccc(cc1)Cl,1.3276065528189747,mazzatorta
-CCNc1nc(NC(C)C)nc(n1)Cl,1.3338191028424158,swiss
-CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,1.3372138456888123,mazzatorta
-ClCC=CCl,1.3376388791974851,mazzatorta
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.3407114619354228,mazzatorta
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3428771906003532,swiss
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.344900000029291,mazzatorta
-[O-][As](=O)([O-])[O-],1.3468840068344332,mazzatorta
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3480148945878891,mazzatorta
-[S-]C(=S)NCCNC(=S)[S-].[Zn+2],1.3505969838253369,swiss
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.3533904493269542,swiss
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.354479485094126,swiss
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.3639034458432429,swiss
-OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.3650393299393615,swiss
-S=C1NCCCN1,1.3661781926983205,swiss
-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.3668144329404721,mazzatorta
-O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.367370643858509,swiss
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.3685663781727047,swiss
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.369877357140688,swiss
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.370111513834565,swiss
-CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.371508895032877,swiss
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.3766679947209994,swiss
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3811468505131965,swiss
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.3842918746267547,mazzatorta
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.384376054498974,swiss
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,1.3867609023838614,mazzatorta
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,mazzatorta
-OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.3876506550542822,swiss
-CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.3926307718235211,swiss
-CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,1.3934036908207148,swiss
-CNC(=S)S,1.3967148564744987,swiss
-O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.398504958795708,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.3989182722159768,swiss
-CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.3996588688637353,mazzatorta
-OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.4073569873961393,mazzatorta
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,mazzatorta
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,mazzatorta
-CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,1.4183119750954112,swiss
-Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.4216129602890024,swiss
-CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,1.4232556456725831,mazzatorta
-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.425436324184721,mazzatorta
-CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.4258760926640153,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.4266525603430633,swiss
-CC(Cc1ccccc1)N,1.4320213492988039,mazzatorta
-C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.4329265583997897,swiss
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4341521813264824,swiss
-N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.434187587211136,mazzatorta
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.4395553268068126,swiss
-CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.4462747066967268,swiss
-CCCSP(=S)(Oc1ccc(cc1)SC)OCC,1.4477577716432979,mazzatorta
-O=C(C1=C(C)OCCS1)Nc1ccccc1,1.4578096795663429,swiss
-ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.458183705956146,swiss
-CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.4588702587486133,mazzatorta
-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.4637193927516177,mazzatorta
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4649211813101468,swiss
-CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.4674749278877894,mazzatorta
-CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4674749278877894,swiss
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.467564135493289,mazzatorta
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4693393488275133,mazzatorta
-Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.4703900101310987,swiss
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.4704028387745753,swiss
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.4717648285027363,mazzatorta
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.47670887081321,mazzatorta
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773210761437898,mazzatorta
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.4790581780219383,mazzatorta
-FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,1.4826589214770083,swiss
-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,1.4854920926979605,mazzatorta
-CN1CN(C)CSC1=S,1.4859838195993507,swiss
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,1.4860902121726176,swiss
-CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.4910530201781254,mazzatorta
-CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,1.4915914964033394,swiss
-Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.4927514860812132,swiss
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.4934002719580364,swiss
-Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.4947007586050614,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.4988448473794327,swiss
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,1.500120551043568,mazzatorta
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.5033332211199513,swiss
-COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],1.5156004979460933,swiss
-CN(C(=S)SSC(=S)N(C)C)C,1.5176696240691985,swiss
-Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,1.5196049539832321,swiss
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.521087361070694,mazzatorta and swiss
-Nc1ncn[nH]1,1.5267466629082658,mazzatorta
-Nc1n[nH]cn1,1.5267466629082658,swiss
-CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.5306788154847526,swiss
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.530737774822598,swiss
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.5344387080305875,swiss
-C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.5351529104366932,swiss
-CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.5359130396208096,mazzatorta and swiss
-N#Cc1cc(Br)c(c(c1)Br)O,1.5392524581558031,swiss
-CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,1.539447927138442,swiss
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408639423123824,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.5447895722241949,mazzatorta and swiss
-CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.5453990229022387,mazzatorta
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.5472631473134424,mazzatorta
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.5493198912379038,swiss
-CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.549581519063189,mazzatorta
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.549581519063189,swiss
-OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.550259406220714,swiss
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.5561583389288367,mazzatorta
-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.5566118285721733,mazzatorta
-CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,1.558351987474352,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.558603397145632,mazzatorta
-Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5590909179347823,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.5605567725507532,mazzatorta
-CSCC(=NOC(=O)NC)C(C)(C)C,1.5609358621389502,mazzatorta
-CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,1.5677685143097857,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.56812182123316,swiss
-O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.5695540488911521,swiss
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.571654591815115,mazzatorta
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.5719462386203693,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.5738792912533845,swiss
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.5762300113736614,mazzatorta
-CCNc1nc(NCC)nc(n1)Cl,1.58034158903942,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892227666227903,mazzatorta
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,mazzatorta
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.5913361259361893,swiss
-OC(=O)C(Oc1ccc(cc1C)Cl)C,1.5913530743442346,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,mazzatorta
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,mazzatorta and swiss
-CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6042019938366077,mazzatorta
-CCNc1nc(NCC)nc(n1)Cl,1.6056358873728713,mazzatorta
-O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.6278800180616648,swiss
-OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,1.6296719922204896,mazzatorta
-CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,1.6306542448653294,swiss
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.6343809977454966,mazzatorta and swiss
-CNC(=O)ON=C(C(=O)N(C)C)SC,1.6419889676679056,mazzatorta
-CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.6420651529995463,swiss
-CN(C(=S)SSC(=S)N(C)C)C,1.6429995095590777,mazzatorta
-OC(=O)COc1ccc(cc1Cl)Cl,1.6454882002557272,mazzatorta and swiss
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.6459107778477526,mazzatorta and swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472195324286747,mazzatorta
-CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,swiss
-CN1CN(C)CSC1=S,1.6539601434301947,swiss
-CNC(=O)CSP(=S)(OC)OC,1.6613443344212997,mazzatorta
-Clc1cccc(c1)c1ccccc1,1.6736026866528875,mazzatorta
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6743201731565742,swiss
-ClC=C,1.6819157859967353,mazzatorta
-CCP(=S)(Sc1ccccc1)OCC,1.6925467518283757,mazzatorta
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.6936178678498022,mazzatorta and swiss
-CCOc1snc(n1)C(Cl)(Cl)Cl,1.6946486305533763,swiss
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.6960699357246314,swiss
-OC(=O)COc1ccc(cc1C)Cl,1.7003184083376452,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7008851163994632,mazzatorta
-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.706328134457621,swiss
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7106563548813654,swiss
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7122878245565132,mazzatorta
-OC(=O)C(CCP(=O)(O)C)N,1.7139254461244264,mazzatorta
-CNC(=O)ON=C(C(=O)N(C)C)SC,1.718739312944987,swiss
-CN1CCC(CC1)C1CCN(CC1)C,1.7189666327522726,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7199454660267528,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.7231247788684516,mazzatorta
-N#Cc1c(Cl)cccc1Cl,1.7304170139333868,swiss
-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.7400479400777458,swiss
-COCC(N(c1c(C)csc1C)C(=O)CCl)C,1.7416261510318811,swiss
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7627076624325413,mazzatorta
-CC(NC(=S)[S])CNC(=S)S[Zn],1.7630850363724944,swiss
-CC(NC(=S)[S])CNC(=S)S[Zn],1.7630850363724944,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7646735975166132,mazzatorta
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.764850463526756,mazzatorta and swiss
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,swiss
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.777777917639287,swiss
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7915317697343827,mazzatorta and swiss
-CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.7930123052435918,swiss
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.7953374882517812,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8008758853766749,mazzatorta
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.8014803697588322,swiss
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,1.8074883004964988,swiss
-CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.8152234217491505,swiss
-N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.8155357106530094,swiss
-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.8192148650265614,swiss
-Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.820333331309502,swiss
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.8215698600522623,mazzatorta
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,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,1.8250684064715574,swiss
-CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.825126471112583,mazzatorta
-CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.8330669051288462,swiss
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.8343995974825886,mazzatorta
-N#Cc1c(Cl)cccc1Cl,1.8376148441427587,mazzatorta
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.8391414693200085,mazzatorta
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.8417279953479162,mazzatorta
-CCNc1nc(NC(C)C)nc(n1)Cl,1.8424525744221922,swiss
-CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,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,1.846185135655471,swiss
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.850596120491417,swiss
-O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8510890068906436,swiss
-CCN(C(=O)SCC)C1CCCCC1,1.8560488835760365,mazzatorta
-NC1=C(Cl)C(=O)c2c(C1=O)cccc2,1.8563607647254567,swiss
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596176754405975,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8615709799939963,mazzatorta
-CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.8628991954208771,mazzatorta
-O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.863247733673337,swiss
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.8635648295416174,swiss
-COP(=O)(NC(=O)C)SC,1.8648991662342804,mazzatorta and swiss
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.8683813356508745,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,1.8705356902176227,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.876475019057268,mazzatorta
-CN1CCC(CC1)C1CCN(CC1)C,1.8864577200460362,mazzatorta
-COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,1.8865580460346785,swiss
-CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,1.890691494753251,swiss
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.895001050700366,swiss
-Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.896880746454286,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.8994226972104038,swiss
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.9062282185012702,swiss
-Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.9105187973125632,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.910554141726166,swiss
-S=C1NCCN1,1.9123605316873589,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.92020393882764,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.9272355789492495,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.9272355789492495,mazzatorta
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.9432475594325607,swiss
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.948307358201963,swiss
-CCCSP(=O)(SCCC)OCC,1.953075825769965,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9591604053146598,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9637704559137055,swiss
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.9700888950875557,mazzatorta and swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,swiss
-CCSC(=O)N1CCCCCC1,1.9715100834781099,mazzatorta
-CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,1.9724057881737742,swiss
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.9817989775037086,swiss
-COP(=O)(OC=C(Cl)Cl)OC,1.98263271644647,mazzatorta and swiss
-FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.9951629390616903,mazzatorta
-CCCSP(=O)(SCCC)OCC,1.997013659143215,swiss
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,mazzatorta
-OCC(CCl)O,2.002124545188498,swiss
-c1scc(n1)c1nc2c([nH]1)cccc2,2.002701007590486,mazzatorta
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,mazzatorta
-CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,2.003948257998995,swiss
-Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,2.004066604522654,swiss
-N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,2.0047071116780755,swiss
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0049706079134992,swiss
-COP(=O)(OC=C(Cl)Cl)OC,2.011905013931404,mazzatorta
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,2.016567677914724,swiss
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.0223586898833017,swiss
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,2.0251706470154947,swiss
-CON(C(=O)Nc1ccc(cc1)Cl)C,2.0307005985741227,swiss
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.031451678702528,mazzatorta
-COCN(c1c(CC)cccc1CC)C(=O)CCl,2.033046777818888,swiss
-CCCN(C(=O)SCc1ccccc1)CCC,2.03861687869583,swiss
-Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,2.0392344018800066,swiss
-CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,2.0436874691588054,mazzatorta
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,2.0552459785864565,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.0663406481945277,swiss
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0701418925937802,swiss
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,2.076476215866559,swiss
-Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,2.083735603129189,mazzatorta
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,2.085477026124033,swiss
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,mazzatorta
-CN(C(=S)S[Zn]SC(=S)N(C)C)C,2.087517551170895,swiss
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.089882745849489,mazzatorta
-N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.0938643699223247,swiss
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.100015437450609,mazzatorta
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.106487904221944,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,2.1159129945213895,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,swiss
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.130733068630403,swiss
-Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.13623711914471,mazzatorta
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,2.137081876700897,swiss
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.1471176164896835,mazzatorta and swiss
-Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.1476664224397912,swiss
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.149323138641405,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1583590177532916,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,2.159009899464302,mazzatorta
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.1597809534601558,swiss
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.1625567716931373,swiss
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414,mazzatorta and swiss
-O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,2.1704903882021958,mazzatorta
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,2.170818490231342,mazzatorta
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.179450456028215,mazzatorta
-CCP(=S)(Sc1ccccc1)OCC,2.192857502539446,mazzatorta
-COP(=O)(SC)N,2.1953767727402536,mazzatorta
-ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.1973836067160732,mazzatorta
-COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,2.197760066703943,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.197821700327843,mazzatorta
-ClC([N+](=O)[O-])(Cl)Cl,2.2158393487780885,swiss
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.2190565454174904,swiss
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.22634517935135,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.244956432365732,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.2462254954430265,swiss
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.251501873386263,mazzatorta and swiss
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425,mazzatorta and swiss
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.260158776826446,swiss
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.2645927430857946,mazzatorta
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.2677590743838145,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.276363751548955,mazzatorta
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,2.276700340769475,swiss
-COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,2.2796504759139355,mazzatorta
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,mazzatorta
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,2.2845565889047834,mazzatorta
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.300578564106544,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.303556236861001,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.3055264253989747,mazzatorta and swiss
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,mazzatorta
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-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.3291791803052426,mazzatorta
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-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,2.3457079184197034,mazzatorta
-Clc1cccc(n1)C(Cl)(Cl)Cl,2.363431871892868,mazzatorta
-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,2.379457960150401,mazzatorta
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,2.3796869305976593,mazzatorta
-CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,2.3796869305976593,swiss
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.3820356307764845,mazzatorta and swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3835770037343176,mazzatorta
-CCCCSP(=O)(SCCCC)SCCCC,2.4007284258395325,mazzatorta
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,2.408089899068857,swiss
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,2.4090356263428507,swiss
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,2.4426251517586928,swiss
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,2.4456562348692845,swiss
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,swiss
-Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,2.4811177240761255,swiss
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.5085682643170304,swiss
-C1CCN2C(C1)C1CCCCN1CC2,2.5250847639672274,mazzatorta
-C1CCN2C(C1)C1CCCCN1CC2,2.532628712352521,mazzatorta
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.535123128541814,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.544789572224195,mazzatorta and swiss
-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,2.556345932387095,mazzatorta
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.574873529491226,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.5773937472129362,mazzatorta
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,2.585645126657133,swiss
-CSc1ccc(cc1C)OP(=S)(OC)OC,2.587220359179703,mazzatorta and swiss
-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,2.605618372320464,swiss
-S=C1NCCN1,2.611330536023378,mazzatorta
-O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.6230764755819704,swiss
-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,2.640031784174095,mazzatorta
-S=C1NCCN1,2.647547338246984,mazzatorta
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.656532322530736,mazzatorta
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-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.67993684040502,swiss
-CCCSP(=O)(SCCC)OCC,2.685458670870119,swiss
-COP(=O)(SC)N,2.687209307853558,mazzatorta and swiss
-CNC(=O)C=C(OP(=O)(OC)OC)C,2.6954017736563625,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.7014962455330385,swiss
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.7213378390900194,swiss
-CNC(=O)CCSCCSP(=O)(OC)OC,2.7260038862407203,mazzatorta
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,2.7357253846684157,mazzatorta
-C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.7420815496859414,swiss
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.780101260955034,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,2.7913436994927525,mazzatorta
-COC(=O)C=C(OP(=O)(OC)OC)C,2.8064580114337825,mazzatorta
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-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.8125920975774465,mazzatorta
-CCSCCSP(=O)(OC)OC,2.8181849850005256,swiss
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.819186224245603,swiss
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,2.839351425563838,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.84103473961659,mazzatorta
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,2.849366346253572,swiss
-CCOP(=O)(N1CCSC1=O)SC(CC)C,2.8725388374884626,swiss
-ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,2.8917394950235265,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.9135689793436312,mazzatorta
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.9148164919472213,swiss
-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,2.9375684468373877,swiss
-COP(=O)(SCCS(=O)(=O)CC)OC,2.9416499077893463,swiss
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.9451954997790453,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,2.9542859410591324,mazzatorta
-CNC(=O)CSP(=S)(OC)OC,2.962374330085281,mazzatorta
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,2.992124256232415,mazzatorta
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.9922948856352196,mazzatorta
-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,3.003562759689381,swiss
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,3.0223586898833017,mazzatorta
-CCOP(=O)(SC(CC)C)SC(CC)C,3.034055505212864,mazzatorta
-CCS(=O)CCSP(=O)(OC)OC,3.0490123894936456,swiss
-CNC(=O)CSP(=S)(OC)OC,3.0592942995229597,swiss
-c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,3.066963437904847,mazzatorta
-CCOP(=O)(SC(CC)C)SC(CC)C,3.085640973700997,swiss
-CCSCCSP(=S)(OCC)OCC,3.095966448265008,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,3.14352487453815,swiss
-COP(=O)(SC)N,3.1496172391186557,mazzatorta
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,3.151656905172596,mazzatorta
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1741391562322345,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.181187083707245,mazzatorta
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-OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,3.207356212694859,mazzatorta
-CCSCSP(=S)(OCC)OCC,3.211485180279816,mazzatorta and swiss
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.2146060934806684,mazzatorta
-COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,3.2319615946008633,swiss
-CNC(=O)ON=CC(SC)(C)C,3.279352906359489,mazzatorta
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2892735261180657,mazzatorta
-CCSCCSP(=S)(OCC)OCC,3.438385878959815,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,3.4600461583436033,swiss
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.483914356975709,mazzatorta
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352,mazzatorta and swiss
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.580821061438942,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996,mazzatorta
-Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,3.6948421712135144,swiss
-CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845,mazzatorta
-CCSCCSP(=S)(OCC)OCC,3.8363318462173313,mazzatorta
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8624876468778706,mazzatorta
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8697627521147706,swiss
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.8818676000790955,mazzatorta
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,4.192363513110009,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,4.562186041152654,mazzatorta
-ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,4.7084979508104,mazzatorta
+SMILES,LOAEL
+OCC(CO)O,-1.8735472827377653
+OCCO,-1.5081659713033675
+OC(=O)c1ccccc1N,-1.3023309286843994
+CCOC(=O)c1ccccc1C(=O)OCC,-1.300073495267144
+CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.2981322917796099
+O=C1NS(=O)(=O)c2c1cccc2,-1.293649779215835
+[O-]S(=O)(=O)NC1CCCCC1.[Na+],-1.2528772925637603
+OCC(C1OC(=O)C(=C1O)O)O,-1.2386231053847003
+CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.2234180569052944
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+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,-1.0215200641140327
+COC(=O)c1ccccc1C(=O)OC,-1.0128372247051722
+COC(=O)c1ccc(cc1)O,-0.9938284615355355
+OC(=O)C=CC(=O)O,-0.9690989294838307
+O=C1CCCCC1,-0.9671827907251261
+CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.9503599855766129
+OCC(C1OC(=O)C(=C1O)O)O,-0.9456310458740838
+CCCOC(=O)c1ccc(cc1)O,-0.9203372888854956
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+COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],-0.8769045453148221
+ClCC(=O)c1ccc(cc1)NC(=O)C,-0.8730472649380243
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+CNC(=N[N](=O)[O])NCC1COCC1,-0.6902669794624975
+Clc1cc(N)c(c(n1)C(=O)O)Cl,-0.6840010770259624
+CC(OC(=O)Nc1cccc(c1)Cl)C,-0.6702736915717395
+C[N+]1(C)CCCCC1.[Cl-],-0.6599447086187201
+S=c1sc2c([nH]1)cccc2,-0.6516946592276465
+O=c1ccc(=O)[nH][nH]1,-0.6494127520818966
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+COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,-0.6343160172184156
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,-0.6264019650606861
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+OCCO,-0.6050786798589156
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+N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.0938643699223247
+Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.100015437450609
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.106487904221944
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,2.1159129945213895
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.130733068630403
+Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.13623711914471
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,2.137081876700897
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.1471176164896835
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.1476664224397912
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.149323138641405
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1583590177532916
+CCOP(=S)(SCSC(C)(C)C)OCC,2.159009899464302
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.1597809534601558
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.1625567716931373
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414
+O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,2.1704903882021958
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,2.170818490231342
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.179450456028215
+CCP(=S)(Sc1ccccc1)OCC,2.192857502539446
+COP(=O)(SC)N,2.1953767727402536
+ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.1973836067160732
+COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,2.197760066703943
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.197821700327843
+ClC([N+](=O)[O-])(Cl)Cl,2.2158393487780885
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.2190565454174904
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.22634517935135
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.244956432365732
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.2462254954430265
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.251501873386263
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.260158776826446
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.2645927430857946
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.2677590743838145
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.276363751548955
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,2.276700340769475
+COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,2.2796504759139355
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,2.2845565889047834
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.300578564106544
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.303556236861001
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.3055264253989747
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.3072764272991098
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,2.309954619710552
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.3291791803052426
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3295964190287313
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,2.3457079184197034
+Clc1cccc(n1)C(Cl)(Cl)Cl,2.363431871892868
+Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,2.379457960150401
+CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,2.3796869305976593
+CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,2.3796869305976593
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.3820356307764845
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3835770037343176
+CCCCSP(=O)(SCCCC)SCCCC,2.4007284258395325
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,2.408089899068857
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,2.4090356263428507
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,2.4426251517586928
+CNC(=O)Oc1cccc2c1OC(O2)(C)C,2.4456562348692845
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197
+Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,2.4811177240761255
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.5085682643170304
+C1CCN2C(C1)C1CCCCN1CC2,2.5250847639672274
+C1CCN2C(C1)C1CCCCN1CC2,2.532628712352521
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.535123128541814
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.544789572224195
+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,2.556345932387095
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.574873529491226
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.5773937472129362
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,2.585645126657133
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.587220359179703
+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,2.605618372320464
+S=C1NCCN1,2.611330536023378
+O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.6230764755819704
+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,2.640031784174095
+S=C1NCCN1,2.647547338246984
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.656532322530736
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.6742996570840143
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.67993684040502
+CCCSP(=O)(SCCC)OCC,2.685458670870119
+COP(=O)(SC)N,2.687209307853558
+CNC(=O)C=C(OP(=O)(OC)OC)C,2.6954017736563625
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.7014962455330385
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.7213378390900194
+CNC(=O)CCSCCSP(=O)(OC)OC,2.7260038862407203
+ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,2.7357253846684157
+C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.7420815496859414
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.780101260955034
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.7913436994927525
+COC(=O)C=C(OP(=O)(OC)OC)C,2.8064580114337825
+COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.8064580114337825
+CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.8125920975774465
+CCSCCSP(=O)(OC)OC,2.8181849850005256
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.819186224245603
+CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,2.839351425563838
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.84103473961659
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,2.849366346253572
+CCOP(=O)(N1CCSC1=O)SC(CC)C,2.8725388374884626
+ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,2.8917394950235265
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.9135689793436312
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.9148164919472213
+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,2.9375684468373877
+COP(=O)(SCCS(=O)(=O)CC)OC,2.9416499077893463
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.9451954997790453
+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,2.9542859410591324
+CNC(=O)CSP(=S)(OC)OC,2.962374330085281
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,2.992124256232415
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.9922948856352196
+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,3.003562759689381
+COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,3.0223586898833017
+CCOP(=O)(SC(CC)C)SC(CC)C,3.034055505212864
+CCS(=O)CCSP(=O)(OC)OC,3.0490123894936456
+CNC(=O)CSP(=S)(OC)OC,3.0592942995229597
+c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,3.066963437904847
+CCOP(=O)(SC(CC)C)SC(CC)C,3.085640973700997
+CCSCCSP(=S)(OCC)OCC,3.095966448265008
+CSc1ccc(cc1C)OP(=S)(OC)OC,3.14352487453815
+COP(=O)(SC)N,3.1496172391186557
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,3.151656905172596
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1741391562322345
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.181187083707245
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.1828843613117277
+OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,3.207356212694859
+CCSCSP(=S)(OCC)OCC,3.211485180279816
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.2146060934806684
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,3.2319615946008633
+CNC(=O)ON=CC(SC)(C)C,3.279352906359489
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2892735261180657
+CCSCCSP(=S)(OCC)OCC,3.438385878959815
+CCOP(=S)(SCSC(C)(C)C)OCC,3.4600461583436033
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.483914356975709
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.580821061438942
+CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996
+Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,3.6948421712135144
+CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845
+CCSCCSP(=S)(OCC)OCC,3.8363318462173313
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8624876468778706
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8697627521147706
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.8818676000790955
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,4.192363513110009
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,4.562186041152654
+ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,4.7084979508104
index 9997106..fd42828 100644 (file)
@@ -5,7 +5,7 @@ require 'mkmf'
main_dir = File.expand_path(File.join(File.dirname(__FILE__),"..",".."))

# check for required programs
-programs = ["R","Rscript","mongod","java","getconf"]
+programs = ["R","Rscript","mongod","java","getconf","wget","unzip","xls2csv"]
programs.each do |program|
abort "Please install #{program} on your system." unless find_executable program
end
index b09d7bf..90b4993 100644 (file)
@@ -384,6 +384,8 @@ module OpenTox
sdf
end

+    # Get lazar predictions from a dataset
+    # @return [Hash] predictions
def predictions
predictions = {}
substances.each do |s|
@@ -448,7 +450,11 @@ module OpenTox
end

# Merge an array of datasets
-    # @param [Array<OpenTox::Dataset>] datasets to be merged
+    # @param [Array<OpenTox::Dataset>] datasets Datasets to be merged
+    # @param [Array<OpenTox::Feature>] features Features to be merged (same size as datasets)
+    # @param [Array<Hash>] value_maps Value transfomations (use nil for keeping original values, same size as dataset)
+    # @param [Bool] keep_original_features Copy original features/values to the merged dataset
+    # @param [Bool] remove_duplicates Delete duplicated values (assuming they come from the same experiment)
# @return [OpenTox::Dataset] merged dataset
def self.merge datasets: , features: , value_maps: , keep_original_features: , remove_duplicates:
dataset = self.create(:source => datasets.collect{|d| d.id.to_s}.join(", "), :name => datasets.collect{|d| d.name}.uniq.join(", ")+" merged")
@@ -489,34 +495,6 @@ module OpenTox
dataset
end

-    # Change nominal feature values
-    # @param [NominalFeature] Original feature
-    # @param [Hash] how to change feature values
-    def map feature, map
-      dataset = self.copy
-      new_feature = TransformedNominalBioActivity.find_or_create_by(:name => feature.name + " (transformed)", :original_feature_id => feature.id, :transformation => map, :accept_values => map.values.sort)
-      compounds.each do |c|
-        values(c,feature).each { |v| dataset.add c, new_feature, map[v] }
-      end
-      dataset.save
-      dataset
-    end
-
-    def merge_nominal_features nominal_features, maps=[]
-      dataset = self.copy
-      new_feature = MergedNominalBioActivity.find_or_create_by(:name => nominal_features.collect{|f| f.name}.join("/") + " (transformed)", :original_feature_id => feature.id, :transformation => map, :accept_values => map.values.sort)
-
-      compounds.each do |c|
-        if map
-          values(c,feature).each { |v| dataset.add c, new_feature, map[v] }
-        else
-        end
-      end
-    end
-
-    def transform # TODO
-    end
-
end

end
index 99d8842..5467167 100644 (file)
@@ -4,6 +4,13 @@ module OpenTox

DATA = File.join(File.dirname(__FILE__),"..","data")

+    # @param [Integer] aid PubChem Assay ID
+    # @param [String] active Name for the "Active" class
+    # @param [String] inactive Name for the "Inactive" class
+    # @param [String] species Species name
+    # @param [String] endpoint Endpoint name
+    # @param [Hash] qmrf Name and group for QMRF reports (optional)
def self.pubchem_classification aid: , active: , inactive: , species: , endpoint:, qmrf: nil
aid_url = File.join PUBCHEM_URI, "assay/aid/#{aid}"

@@ -42,7 +49,7 @@ module OpenTox
end
(cids-pubchem_cids).each { |cid| warnings << "Could not retrieve SMILES for CID '#{cid}', all entries are ignored." }
end
-      File.open(File.join(File.dirname(__FILE__),"..","data",name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
+      File.open(File.join(DATA,name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
meta = {
:species => species,
:endpoint => endpoint,
@@ -50,9 +57,16 @@ module OpenTox
:qmrf => qmrf,
:warnings => warnings
}
-      File.open(File.join(File.dirname(__FILE__),"..","data",name+".json"),"w+"){|f| f.puts meta.to_json}
+      File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+      File.join(DATA,name+".csv")
end

+    # Uses -log10 transformed experimental data in mmol units
+    # @param [String] aid PubChem Assay ID
+    # @param [String] species Species name
+    # @param [String] endpoint Endpoint name
+    # @param [Hash] qmrf Name and group for QMRF reports (optional)
def self.pubchem_regression aid: , species: , endpoint:, qmrf: nil
aid_url = File.join PUBCHEM_URI, "assay/aid/#{aid}"

@@ -92,7 +106,7 @@ module OpenTox
end
(cids-pubchem_cids).each { |cid| warnings << "Could not retrieve SMILES for CID '#{cid}', all entries are ignored." }
end
-      File.open(File.join(File.dirname(__FILE__),"..","data",name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
+      File.open(File.join(DATA,name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
meta = {
:species => species,
:endpoint => endpoint,
@@ -101,9 +115,11 @@ module OpenTox
:qmrf => qmrf,
:warnings => warnings
}
-      File.open(File.join(File.dirname(__FILE__),"..","data",name+".json"),"w+"){|f| f.puts meta.to_json}
+      File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+      File.join(DATA,name+".csv")
end

+    # Combine mutagenicity data from Kazius, Hansen and EFSA and download into the data folder
def self.mutagenicity
\$logger.debug "Mutagenicity"
@@ -181,8 +197,10 @@ module OpenTox
# cleanup
datasets << dataset
datasets.each{|d| d.delete }
+      File.join(DATA,"Mutagenicity-Salmonella_typhimurium.csv")
end

+    # Download Blood Brain Barrier Penetration dataset into the data folder
def self.blood_brain_barrier
url =  "http://cheminformatics.org/datasets/li/bbp2.smi"
name = "Blood_Brain_Barrier_Penetration-Human"
@@ -204,13 +222,16 @@ module OpenTox
File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
end

+    # Download the combined LOAEL dataset from Helma et al 2018 into the data folder
def self.loael
# TODO: fix url??
url = "https://raw.githubusercontent.com/opentox/loael-paper/revision/data/training_log10.csv"
\$logger.debug name
File.open(File.join(DATA,name+".csv"),"w+") do |f|
-        f.puts RestClientWrapper.get(url).to_s
+        CSV.parse(RestClientWrapper.get(url).to_s) do |row|
+          f.puts [row[0],row[1]].join ","
+        end
end
meta = {
:species => "Rat",
@@ -225,8 +246,9 @@ module OpenTox
File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
end

+    # The original file requires an email request, this is a temporary workaround
def self.daphnia
-      # download of original file requires email request, this is a temporary solution
url = "https://raw.githubusercontent.com/opentox/lazar-public-data/master/regression/daphnia_magna_mmol_log10.csv"
name = "Acute_toxicity-Daphnia_magna"
\$logger.debug name
@@ -245,6 +267,7 @@ module OpenTox
File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
end

def self.public_data

# Classification
index 831efcb..cdf96e3 100644 (file)
@@ -2,12 +2,20 @@ module OpenTox

class Import

+    # Import datasets from the data folder, create and validate models
+    # @return [Array<OpenTox::Model::Validation>] Validated models
def self.public_data
-      # TODO clear database?
+      models = []
Dir[File.join(File.dirname(__FILE__),"..","data/*csv")].each do |f|
\$logger.debug f
-        Model::Validation.from_csv_file f
+        m = Model::Validation.from_csv_file f
+        \$logger.debug "#{f} ID: #{m.id.to_s}"
+        m.crossvalidations.each do |cv|
+          \$logger.debug cv.statistics
+        end
+        models << m
end
+      models
end
end
end
index 70ae43c..db69120 100644 (file)
@@ -44,7 +44,7 @@ module OpenTox

model.prediction_feature_id = prediction_feature.id
model.training_dataset_id = training_dataset.id
-        model.name = "#{prediction_feature.name} (#{training_dataset.name})"
+        model.name = training_dataset.name

# git or gem versioning
dir = File.dirname(__FILE__)
@@ -481,20 +481,8 @@ module OpenTox
model.is_a? LazarClassification
end

-      # TODO from_pubchem_aid
-      def self.from_dataset training_dataset: , prediction_feature: , species: , endpoint: , folds: 10, repeats: 5
-        model_validation = Model::Validation.create species: species, endpoint: endpoint
-        #p "create model"
-        model = Lazar.create training_dataset: training_dataset, prediction_feature: prediction_feature
-        model_validation[:model_id] = model.id
-        #p "create_crossvalidations"
-        model_validation[:repeated_crossvalidation_id] = OpenTox::Validation::RepeatedCrossValidation.create(model,folds,repeats).id # full class name required
-        model_validation.save
-        model_validation
-      end
-
# Create and validate a lazar model from a csv file with training data and a json file with metadata
-      # @param [File] CSV file with two columns. The first line should contain either SMILES or InChI (first column) and the endpoint (second column). The first column should contain either the SMILES or InChI of the training compounds, the second column the training compounds toxic activities (qualitative or quantitative). Use -log10 transformed values for regression datasets. Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source" and "unit" (regression only). You can find example training data at https://github.com/opentox/lazar-public-data.
+      # @param [File] CSV file with two or three columns. The first column is optional and may contain an arbitrary substance ID. The next column should contain either SMILES or InChIs of the training compounds, followed by toxic activities (qualitative or quantitative) in the last column. Use -log10 transformed values for regression datasets. The first line should contain "ID" (optional), either SMILES or InChI and the endpoint name (last column). Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source", "qmrf" (optional) and "unit" (regression only). You can find example training data in the data folder of lazar.
# @return [OpenTox::Model::Validation] lazar model with five independent 10-fold crossvalidations
def self.from_csv_file file
@@ -510,6 +498,7 @@ module OpenTox

# Create and validate a nano-lazar model, import data from eNanoMapper if necessary
#   nano-lazar methods are described in detail in https://github.com/enanomapper/nano-lazar-paper/blob/master/nano-lazar.pdf
+      #   *eNanoMapper import is currently broken, because APIs and data formats are constantly changing and we have no resources to track this changes permanently!*
# @param [OpenTox::Dataset, nil] training_dataset
# @param [OpenTox::Feature, nil] prediction_feature
# @param [Hash, nil] algorithms
@@ -541,14 +530,6 @@ module OpenTox

end

-    # TODO
-    def to_json
-    end
-
-    def from_json_file
-    end
-
end

end
index f39b3e2..51c3fef 100644 (file)
@@ -3,59 +3,38 @@ require_relative "setup.rb"
class UseCasesTest < MiniTest::Test

def test_PA
skip "This test ist very time consuming, enable on demand."
-    kazius = Dataset.from_sdf_file "#{DATA_DIR}/cas_4337.sdf"
-    hansen = Dataset.from_csv_file "#{DATA_DIR}/hansen.csv"
-    efsa = Dataset.from_csv_file "#{DATA_DIR}/efsa.csv"
-    datasets = [kazius,hansen,efsa]
-    map = {"1" => "mutagen", "0" => "nonmutagen"}
-    #p "merging"
-    training_dataset = Dataset.merge datasets: datasets, features: datasets.collect{|d| d.bioactivity_features.first}, value_maps: [nil,map,map], keep_original_features: false, remove_duplicates: true
assert_equal 8281, training_dataset.compounds.size
-    #p training_dataset.features.size
-    #p training_dataset.id
-    #training_dataset = Dataset.find('5bd8ac8fca62695d767fca6b')
-    #puts training_dataset.to_csv
-    #p "create model_validation"
-    model_validation = Model::Validation.from_dataset training_dataset: training_dataset, prediction_feature: training_dataset.merged_features.first, species: "Salmonella typhimurium", endpoint: "Mutagenicity"
-    #p model_validation.id
-    #model_validation = Model::Validation.find '5bd8df47ca6269604590ab38'
-    #p model_validation.crossvalidations.first.predictions.select{|cid,p| !p["warnings"].empty?}
-    #p "predict"
+    # TODO use Model::Validation.from_csv_file
pa = Dataset.from_sdf_file "#{DATA_DIR}/PA.sdf"
prediction_dataset = model_validation.predict pa
-    #p prediction_dataset.id
-    #prediction_dataset = Dataset.find('5bd98b88ca6269609aab79f4')
-    #puts prediction_dataset.to_csv
end

def test_tox21
skip "This test ist very time consuming, enable on demand."
-    training_dataset = Dataset.from_pubchem_aid 743122
-    #p training_dataset.id
-    #'5bd9a1dbca626969d97fb421'
-    #File.open("AID743122.csv","w+"){|f| f.puts training_dataset.to_csv}
-    #model = Model::Lazar.create training_dataset: training_dataset
-    #p model.id
-    #p Model::Lazar.find('5bd9a70bca626969d97fc9df')
-    model_validation = Model::Validation.from_dataset training_dataset: training_dataset, prediction_feature: training_dataset.bioactivity_features.first, species: "Human HG2L7.5c1 cell line", endpoint: "aryl hydrocarbon receptor (AhR) signaling pathway activation"
-    #model_validation = Model::Validation.find '5bd9b210ca62696be39ab74d'
-    #model_validation.crossvalidations.each do |cv|
-      #p cv
-    #end
-    #p model_validation.crossvalidations.first.predictions.select{|cid,p| !p["warnings"].empty?}
+    csv_file = Download.pubchem_classification aid: 743122, species: "Human HG2L7.5c1 cell line", endpoint: "aryl hydrocarbon receptor (AhR) signaling pathway activation"
+    model_validation = Model::Validation.from_csv_file csv_file
+    assert_equal 5, model_validation.crossvalidations.size
end

+    skip "This test will overwrite public data."
+    assert_equal 11, Dir[File.join(File.dirname(__FILE__),"..","data","*csv")].size
+    assert_equal 11, Dir[File.join(File.dirname(__FILE__),"..","data","*json")].size
+    # TODO: check values
end

def test_import_public_models
-    skip
-    Import.public_data
+    skip "This test is very time consuming, enable on demand."
+    #\$mongo.database.drop
+    #\$gridfs = \$mongo.database.fs # recreate GridFS indexes
+    validated_models = Import.public_data
+    assert_equal Dir[File.join(File.dirname(__FILE__),"..","data/*csv")].size, validated_models.size
end

end