From 3ba51da2af27adbd979d44978021a40804e54f43 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Tue, 16 Feb 2016 14:52:24 +0100 Subject: dataset creation --- paper/.gitignore | 1 + paper/Makefile | 64 +- paper/appendix/functional-groups.csv | 1 + paper/create-combined.rb | 34 + paper/create-median-correlation.rb | 28 + paper/create-test.rb | 34 + paper/create-training-test-sets.rb | 42 - paper/crossvalidations.R | 9 + paper/crossvalidations.rb | 18 + paper/data/LOAEL_mg_corrected_smiles_mmol.csv | 568 ++++++ paper/data/LOAEL_mg_corrected_smiles_mmol.json | 6 + paper/data/combined-test-predictions.csv | 151 ++ paper/data/combined.csv | 1015 ++++++++++ paper/data/combined.json | 5 + paper/data/common-median.csv | 121 ++ paper/data/common-test.csv | 392 ++++ paper/data/mazzatorta-test-predictions.csv | 149 ++ paper/data/mazzatorta.csv | 568 ++++++ paper/data/mazzatorta.csv~ | 568 ++++++ paper/data/mazzatorta.json | 6 + paper/data/median-correlation.csv | 121 ++ paper/data/median-correlation.json | 5 + paper/data/swiss-test-predictions.csv | 150 ++ paper/data/swiss.csv | 494 +++++ 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 | 392 ++++ paper/data/test.json | 5 + paper/include.rb | 3 + paper/loael-dataset-comparison-all-compounds.svg | 1953 ------------------- .../loael-dataset-comparison-common-compounds.svg | 1954 -------------------- paper/loael-dataset-comparison.rb | 13 +- paper/loael-dataset-correlation.pdf | Bin 6050 -> 6050 bytes paper/loael-dataset-correlation.svg | 387 ---- paper/loael.Rmd | 82 +- paper/loael.md | 75 +- paper/loael.pdf | Bin 323718 -> 356362 bytes paper/loael.rst | 133 -- paper/predict-testset.rb | 19 - paper/rmse.rb | 59 +- paper/template.latex | 256 --- paper/test-set-validation.rb | 22 + regression/common-test.csv | 827 +++++---- 45 files changed, 6531 insertions(+), 5197 deletions(-) create mode 100644 paper/.gitignore create mode 120000 paper/appendix/functional-groups.csv create mode 100644 paper/create-combined.rb create mode 100644 paper/create-median-correlation.rb create mode 100644 paper/create-test.rb delete mode 100644 paper/create-training-test-sets.rb create mode 100644 paper/crossvalidations.R create mode 100644 paper/crossvalidations.rb create mode 100644 paper/data/LOAEL_mg_corrected_smiles_mmol.csv create mode 100644 paper/data/LOAEL_mg_corrected_smiles_mmol.json create mode 100644 paper/data/combined-test-predictions.csv create mode 100644 paper/data/combined.csv create mode 100644 paper/data/combined.json create mode 100644 paper/data/common-median.csv create mode 100644 paper/data/common-test.csv create mode 100644 paper/data/mazzatorta-test-predictions.csv create mode 100644 paper/data/mazzatorta.csv create mode 100644 paper/data/mazzatorta.csv~ create mode 100644 paper/data/mazzatorta.json create mode 100644 paper/data/median-correlation.csv create mode 100644 paper/data/median-correlation.json create mode 100644 paper/data/swiss-test-predictions.csv create mode 100644 paper/data/swiss.csv create mode 100644 paper/data/swiss.csv~ create mode 100644 paper/data/swiss.json create mode 100644 paper/data/swissRat_chron_LOAEL_mmol.csv create mode 100644 paper/data/swissRat_chron_LOAEL_mmol.json create mode 100644 paper/data/test.csv create mode 100644 paper/data/test.json create mode 100644 paper/include.rb delete mode 100644 paper/loael-dataset-comparison-all-compounds.svg delete mode 100644 paper/loael-dataset-comparison-common-compounds.svg delete mode 100644 paper/loael-dataset-correlation.svg delete mode 100644 paper/loael.rst delete mode 100644 paper/predict-testset.rb delete mode 100644 paper/template.latex create mode 100644 paper/test-set-validation.rb diff --git a/paper/.gitignore b/paper/.gitignore new file mode 100644 index 0000000..e5f7a48 --- /dev/null +++ b/paper/.gitignore @@ -0,0 +1 @@ +bak diff --git a/paper/Makefile b/paper/Makefile index 22018a3..ae6a549 100644 --- a/paper/Makefile +++ b/paper/Makefile @@ -1,17 +1,73 @@ -loael.pdf: loael.md functional-groups.pdf loael-dataset-correlation.pdf - pandoc --filter pandoc-citeproc loael.md -s -o loael.pdf +# Paper +loael.pdf: loael.md functional-groups.pdf loael-dataset-correlation.pdf rmse.R test-set-validation.csv crossvalidations.R data/common-median.csv + +loael.md: loael.Rmd rmse.R loael.docx: loael.md functional-groups.pdf loael-dataset-correlation.pdf - pandoc --filter pandoc-citeproc loael.md -s -o loael.docx + pandoc --filter pandoc-crossref --filter pandoc-citeproc loael.md -s -o loael.docx + +rmse.R: rmse.rb + ruby rmse.rb + +crossvalidations.R: crossvalidations.rb + ruby crossvalidations.rb + +test-set-validation.csv: test-set-validation.rb + ruby test-set-validation.rb %.md: %.Rmd Rscript --vanilla -e "library(knitr); knit('$<');" %.pdf: %.md - pandoc --filter pandoc-citeproc $< -s -o $@ + pandoc --filter pandoc-crossref --filter pandoc-citeproc $< -s -o $@ functional-groups.pdf: functional-groups-reduced4R.csv functional-groups.R R CMD BATCH functional-groups.R loael-dataset-correlation.pdf: loael-dataset-comparison.rb ruby loael-dataset-comparison.rb + +#data/common-test.csv: create-test-set.rb + #ruby create-test-set.rb + +dataset-correlation.R: data/common-test.csv dataset-correlation.R + Rscript dataset-correlation.R + +# Validations + +crossvalidations: + +data/mazzatorta-cv.csv: crossvalidation.rb data/mazzatorta.csv + ruby crossvalidation.rb data/mazzatorta.csv + +test-predictions: data/mazzatorta-test-predictions.csv data/swiss-test-predictions.csv data/combined-test-predictions.csv + +data/mazzatorta-test-predictions.csv: test-set-validation.rb data/test.csv data/mazzatorta.csv + ruby test-set-validation.rb mazzatorta.csv +data/swiss-test-predictions.csv: test-set-validation.rb data/test.csv data/swiss.csv + ruby test-set-validation.rb swiss.csv +data/combined-test-predictions.csv: test-set-validation.rb data/test.csv data/combined.csv + ruby test-set-validation.rb combined.csv + +# Datasets + +datasets: data/median-correlation.csv data/test.csv data/combined.csv data/mazzatorta.csv data/swiss.csv + +# 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 + +# Combined training set +data/combined.csv: create-combined.rb data/mazzatorta.csv data/swiss.csv + ruby create-combined.rb + +# 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/swiss.csv: unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv + ruby unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv "swiss" diff --git a/paper/appendix/functional-groups.csv b/paper/appendix/functional-groups.csv new file mode 120000 index 0000000..ce02e14 --- /dev/null +++ b/paper/appendix/functional-groups.csv @@ -0,0 +1 @@ +functional-groups.csv \ No newline at end of file diff --git a/paper/create-combined.rb b/paper/create-combined.rb new file mode 100644 index 0000000..ef3c7a2 --- /dev/null +++ b/paper/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/paper/create-median-correlation.rb b/paper/create-median-correlation.rb new file mode 100644 index 0000000..6aeee11 --- /dev/null +++ b/paper/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.mean,new_values.mean] + end +end + +data.sort!{|a,b| a[1] <=> b[1]} + +CSV.open(File.join(DATA,"common-median.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 new file mode 100644 index 0000000..5080448 --- /dev/null +++ b/paper/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,"common-test.csv"),"w+") do |csv| + csv << ["SMILES","LOAEL","Dataset"] + data.each{|r| csv << r} +end diff --git a/paper/create-training-test-sets.rb b/paper/create-training-test-sets.rb deleted file mode 100644 index 1079341..0000000 --- a/paper/create-training-test-sets.rb +++ /dev/null @@ -1,42 +0,0 @@ -require_relative '../../lazar/lib/lazar' -include OpenTox -dirpath = File.join(File.dirname(__FILE__),"..","regression") -old = CSV.read File.join(dirpath,"LOAEL_mg_corrected_smiles_mmol.csv") -old.shift -new = CSV.read File.join(dirpath,"swissRat_chron_LOAEL_mmol.csv") -new.shift -p old.size -p new.size -# canonical smiles -old.collect!{|r| [Compound.from_smiles(r.first).smiles, r.last]} -new.collect!{|r| [Compound.from_smiles(r.first).smiles, r.last]} -old_compounds = old.collect{|r| r.first}.uniq -new_compounds = new.collect{|r| r.first}.uniq -p old_compounds.size -p new_compounds.size -common_compounds = (old_compounds & new_compounds).uniq -p common_compounds.size -common = [] -# TODO: canonical smiles?? -common_compounds.each do |smi| - old_rows = old.select{|r| r.first == smi} - new_rows = new.select{|r| r.first == smi} - common += old_rows + new_rows - old -= old_rows - new -= new_rows -end -header = ["SMILES","LOAEL"] -p old.size -p new.size -p common.size -{ - "mazzatorta-loael-training.csv" => old.uniq, - "swiss-loael-training.csv" => new.uniq, - "combined-training.csv" => (old+new).uniq, - "common-test.csv" => common.uniq, -}.each do |file,data| - CSV.open(File.join(dirpath,file),"w+") do |csv| - csv << header - data.each{|row| csv << row} - end -end diff --git a/paper/crossvalidations.R b/paper/crossvalidations.R new file mode 100644 index 0000000..cdc4c7e --- /dev/null +++ b/paper/crossvalidations.R @@ -0,0 +1,9 @@ +cv.mazzatorta.rmse <- 0.8439115008205602 +cv.mazzatorta.r.squared <- 0.3730663179459023 +cv.mazzatorta.mae <- 0.6546182843884356 +cv.swiss.rmse <- 0.7507139457130771 +cv.swiss.r.squared <- 0.2507741939299348 +cv.swiss.mae <- 0.6068918271561476 +cv.combined.rmse <- 1.4536329017938434 +cv.combined.r.squared <- 0.12100621490895397 +cv.combined.mae <- 1.2096846143410287 diff --git a/paper/crossvalidations.rb b/paper/crossvalidations.rb new file mode 100644 index 0000000..f6a5143 --- /dev/null +++ b/paper/crossvalidations.rb @@ -0,0 +1,18 @@ +require_relative 'include.rb' +file = File.join(DATA,ARGV[0]) +dataset = Dataset.from_csv_file file +model = Model::LazarRegression.create dataset +cv = RegressionCrossValidation.create model +=begin +=end + +datasets = ["mazzatorta","swiss","combined"] +File.open("crossvalidations.R","w+") do |f| + [0,1,5].each do |i| + dataset = datasets.shift + cv = OpenTox::RegressionCrossValidation.all[i] + f.puts "cv.#{dataset}.rmse <- #{cv.rmse}" + f.puts "cv.#{dataset}.r.squared <- #{cv.r_squared}" + f.puts "cv.#{dataset}.mae <- #{cv.mae}" + end +end diff --git a/paper/data/LOAEL_mg_corrected_smiles_mmol.csv b/paper/data/LOAEL_mg_corrected_smiles_mmol.csv new file mode 100644 index 0000000..921a53b --- /dev/null +++ b/paper/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 +O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,4.308389780762046 +O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,0.9453881078267568 +Cc1cccc(CC)c1N(C(=O)CCl)COCC,0.18534506246313948 +C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],0.46919094173712006 +CCc1cccc(CC)c1N(COC)C(=O)CCl,0.05560351873894184 +O=C(Nc(ccc(OCC)c1N)c1)C,6.1010029534002825 +Oc(ccc(N)c1)c1,6.286318149278613 +CC(N)CC(=CC=C1)C=C1,0.036980547196719206 +O(c(ccc(c1)C=CC)c1)C,2.3211612715861247 +COc1ccc(N)cc1,3.8488877932280037 +O=C(O)c(c(N)ccc1)c1,20.060380944519448 +Clc2cccc(c2)c1ccccc1,0.021202965065040626 +O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,0.4994850207500349 +n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,0.009924832004782804 +COC(=O)NS(=O)(=O)c1ccc(N)cc1,0.7817895162025876 +S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.0011344859332252924 +CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246 +CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,0.08510674803234901 +O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,1.009963174498295 +c(c(cccc1)c1)(cccc2)c2,1.6211890708511503 +BrC(Cl)Cl,0.7935120501519148 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+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,swiss +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,mazzatorta +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,swiss +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,swiss +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268036889326992,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,0.012734890360905185,swiss +CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.01286229964885329,swiss +COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.01298475189092086,swiss +CN1CCC(CC1)C1CCN(CC1)C,0.012988179839533329,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta +COP(=O)(NC(=O)C)SC,0.013648831720059621,"mazzatorta, swiss" 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+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta +N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,mazzatorta +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014686613132547533,swiss +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,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,0.014960133059978587,swiss +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta +N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,mazzatorta +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124216704213374,swiss +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015162725459871818,swiss +N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292167409562457,swiss +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015302732709143212,swiss +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.015577821917247702,swiss +c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.015794866515636753,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta +CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016105987222784814,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.01616065190994549,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,swiss +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,swiss +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,swiss +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta +CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,swiss +CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,swiss +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta +COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129419544573026,swiss +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195270551846183,swiss +N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,mazzatorta +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta +CN1CCC(CC1)C1CCN(CC1)C,0.019100264469901956,mazzatorta +CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss +OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469491695902355,swiss +CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.019664101798126703,swiss +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta +OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta +C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020133908207418557,swiss +CCOc1snc(n1)C(Cl)(Cl)Cl,0.020199571769078495,swiss +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss" 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+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta +N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta +CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss +OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta +OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss" +CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta +CN1CN(C)CSC1=S,0.022184384932566064,swiss +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,"mazzatorta, swiss" +CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta +CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,"mazzatorta, swiss" +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,"mazzatorta, swiss" +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,mazzatorta +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,swiss +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,"mazzatorta, swiss" +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,mazzatorta +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,"mazzatorta, swiss" +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,swiss +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,"mazzatorta, swiss" +CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,swiss +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss +CN1CN(C)CSC1=S,0.03266034652463028,swiss +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,mazzatorta +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,swiss +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,swiss +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,mazzatorta +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.044210334070631574,swiss +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,swiss +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,"mazzatorta, swiss" +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584,swiss +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,"mazzatorta, swiss" +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,"mazzatorta, swiss" +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,swiss +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,"mazzatorta, swiss" +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,swiss +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,swiss +CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,swiss +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss +CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,"mazzatorta, swiss" +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss" +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta +CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss 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+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,"mazzatorta, swiss" +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,mazzatorta +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,"mazzatorta, swiss" +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss +O=Cc1ccco1,0.624453213155231,"mazzatorta, swiss" 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a/paper/data/mazzatorta-test-predictions.csv b/paper/data/mazzatorta-test-predictions.csv new file mode 100644 index 0000000..6c61db5 --- /dev/null +++ b/paper/data/mazzatorta-test-predictions.csv @@ -0,0 +1,149 @@ +SMILES,LOAEL,Confidence,Dataset +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0003638692469573398,1,mazzatorta-prediction +CCSCSP(=S)(OCC)OCC,0.0016300938762789745,1,mazzatorta-prediction +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.001847030797857755,1,mazzatorta-prediction +CCOP(=S)(SCSC(C)(C)C)OCC,0.0031106867605998826,1,mazzatorta-prediction +CCCSP(=O)(SCCC)OCC,0.0061411247977180205,1,mazzatorta-prediction +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007526804342298479,1,mazzatorta-prediction +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.008291760373156038,1,mazzatorta-prediction +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.00947421966200617,1,mazzatorta-prediction +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00998805136771544,1,mazzatorta-prediction 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swiss" +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265,swiss +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,swiss +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,"mazzatorta, swiss" +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,swiss +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,swiss +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,mazzatorta 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a/paper/data/test.json b/paper/data/test.json new file mode 100644 index 0000000..10b52ac --- /dev/null +++ b/paper/data/test.json @@ -0,0 +1,5 @@ +{ + "species": "Rat", + "endpoint": "Lowest observed adverse effect level (LOAEL)", + "unit": "mmol/kg_bw/day" +} diff --git a/paper/include.rb b/paper/include.rb new file mode 100644 index 0000000..be54de3 --- /dev/null +++ b/paper/include.rb @@ -0,0 +1,3 @@ +require_relative '../../lazar/lib/lazar' +include OpenTox +DATA = File.join(File.dirname(__FILE__),"data") diff --git a/paper/loael-dataset-comparison-all-compounds.svg b/paper/loael-dataset-comparison-all-compounds.svg deleted file mode 100644 index bc5d410..0000000 --- a/paper/loael-dataset-comparison-all-compounds.svg +++ /dev/null @@ -1,1953 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/paper/loael-dataset-comparison.rb b/paper/loael-dataset-comparison.rb index 815018d..5850236 100644 --- a/paper/loael-dataset-comparison.rb +++ b/paper/loael-dataset-comparison.rb @@ -1,7 +1,6 @@ require_relative '../../lazar/lib/lazar' include OpenTox -#$mongo.database.drop -#$gridfs = $mongo.database.fs # recreate GridFS indexes + 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") @@ -56,14 +55,20 @@ R.eval "img <- img + geom_point()" R.eval "ggsave(file='/home/ch/opentox/lazar-nestec-data/loael-dataset-comparison-mmol_kg_day.svg', plot=img,width=12, height=8)" =end +#img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Dataset)) + +#img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + +#img <- img + geom_point() + +#print(img) R.assign "Mazzatorta", old_median R.assign "SwissFederalOffice", new_median R.eval "df <- data.frame(Mazzatorta,SwissFederalOffice)" R.eval "ggplot(df, aes(Mazzatorta,SwissFederalOffice)) + geom_point() + geom_abline(intercept=0.0) " R.eval "ggsave(file='/home/ch/src/lazar-nestec-data/paper/loael-dataset-correlation.pdf')" -=begin -=end + puts "Correlation Mazzatorta/SwissFederalOffice:" puts "\tr^2: #{R.eval("cor(Mazzatorta,SwissFederalOffice,use='complete')").to_f**2}" puts "\tRMSE: #{rmse}" diff --git a/paper/loael-dataset-correlation.pdf b/paper/loael-dataset-correlation.pdf index 7cf219b..33dcfdf 100644 Binary files a/paper/loael-dataset-correlation.pdf and b/paper/loael-dataset-correlation.pdf differ diff --git a/paper/loael-dataset-correlation.svg b/paper/loael-dataset-correlation.svg deleted file mode 100644 index 1ce514e..0000000 --- a/paper/loael-dataset-correlation.svg +++ /dev/null @@ -1,387 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/paper/loael.Rmd b/paper/loael.Rmd index 65f9b34..a94e88a 100644 --- a/paper/loael.Rmd +++ b/paper/loael.Rmd @@ -11,6 +11,9 @@ documentclass: achemso bibliography: references.bib bibliographystyle: achemso biblio-style: achemso +output: + pdf_document: + fig_caption: yes ... Introduction @@ -105,10 +108,11 @@ similarities. The chemical similarity between two compounds is expressed as the proportion between atom environments common in both structures and the -total number of atom environments (Jaccard/Tanimoto index (1)). +total number of atom environments (Jaccard/Tanimoto index, [@eq:jaccard]). -(1) $sim = \frac{|A \cap B|}{|A \cup B|}$, $A$ atom environments of - compound A, $B$ atom environments of compound B. +$$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard} + +$A$ atom environments of compound A, $B$ atom environments of compound B. ### Local (Q)SAR models @@ -156,14 +160,18 @@ FP3, OpenBabel FP4 and OpenBabel MACCS). Christoph -Figure 1 shows the frequency of selected functional groups in both +[@fig:fg] shows the frequency of selected functional groups in both datasets. A complete table for 138 functional groups from OpenBabel FP4 fingerprints can be found in the appendix. -![Frequency of functional groups.](functional-groups.pdf) +![Frequency of functional groups.](functional-groups.pdf){#fig:fg} ### Experimental variability versus prediction uncertainty +```{r echo=FALSE} +source('rmse.R') +``` + Christoph Duplicated LOAEL values can be found in both datasets and there is a @@ -173,40 +181,86 @@ substantial overlap of compounds, with LOAEL values in both datasets. The Mazzatorta dataset has 562 LOAEL values with 439 unique structures, the Swiss Federal Office dataset has 493 rat LOAEL values with 381 -unique structures. Figure 2 shows the intra-dataset variability, where +unique structures. [@fig:intra] shows the intra-dataset variability, where each vertical line represents a single compound and each dot represents an individual LOAEL value. The experimental variance of LOAEL values is similar in both datasets (p-value: 0.48). [//]: # p-value: 0.4750771581019402 -![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf) +![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf){#fig:intra} ##### Inter dataset variability -Figure 3 shows the same situation for the combination of the Mazzatorta +[@fig:inter] shows the same situation for the combination of the Mazzatorta and Swiss Federal Office datasets. Obviously the experimental variability is larger than for individual datasets. -![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf) - +![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf){#fig:inter} ##### LOAEL correlation between datasets -Figure 4 depicts the correlation between LOAEL data from both datasets -(using means for multiple measurements). Correlation analysis shows a -significant correlation with r\^2: 0.61, RMSE: 1.22, MAE: 0.80 +[@fig:corr-1] depicts the correlation between LOAEL data from both datasets +(using means for multiple measurements). +Identical values were removed from analysis. [//]: # MAE: 0.801626064534318 [//]: # with identical values -![LOAEL correlation](loael-dataset-correlation.pdf) +```{r fig.cap="Correlation of dataset medians (-log10(LOAEL [mmol/kg_bw])", fig.lp="fig:", echo=F} +library(ggplot2) +data <- read.csv("data/common-median.csv",header=T) +print(qplot(-log10(mazzatorta),-log10(swiss),data=data,xlab="Mazzatorta",ylab="Swiss Federal Office") + geom_point() + geom_abline(intercept=0.0) ) +cor <- cor.test(-log(data$mazzatorta),-log(data$swiss)) +median.r.square <- cor(-log(data$mazzatorta),-log(data$swiss),use='complete')**2 +median.rmse <- sqrt(mean((-log(data$mazzatorta)+log(data$swiss))^2)) +``` +Correlation analysis shows a +significant correlation (p-value < 2.2e-16) with r\^2: `r round(median.r.square,2)`, RMSE: `r round(median.rmse,2)` ### Local (Q)SAR models Christoph +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 system("./nr_compounds.sh data/common-test.csv",TRUE)` compounds, `r system("./nr_measurements.sh data/common-test.csv",TRUE)` measurements). + +The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@tbl:common-pred] summarizes the results: + +```{r echo=F} +validation <- read.csv("test-set-validation.csv",header=T) +``` +Training data | Model prediction | Experimental variability +--------------|------------------|------------------------- +Mazzatorta | `r round(validation$rmse[1],2)` | `r round(mazzatorta.rmse,2)` +Swiss Federal Office |`r round(validation$rmse[2],2)` | `r round(swiss.rmse,2)` +Commmon | `r round(validation$rmse[3],2)`| `r common.rmse` +Combined | | `r combined.rmse` + +: Comparison of model predictions with experimental variability. {#tbl:common-pred} + +```{r echo=F} +source("crossvalidations.R") +``` +Traditional 10-fold cross-validation results are summarised in [@tbl:cv]: + +Training dataset | $r^2$ | RMSE | MAE +-----------------|-------|------|---- +Mazzatorta | `r round(cv.mazzatorta.r.squared,2)` | `r round(cv.mazzatorta.rmse,2)`| `r round(cv.mazzatorta.mae,2)` +Swiss Federal Office | `r round(cv.swiss.r.squared,2)` | `r round(cv.swiss.rmse,2)`| `r round(cv.swiss.mae,2)` +Combined | `r round(cv.combined.r.squared,2)` | `r round(cv.combined.rmse,2)`| `r round(cv.combined.mae,2)` + +: 10-fold crossvalidation results {#tbl:cv} + +[//]: # ```{r fig.cap="Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])", fig.lp="fig:", echo=F} + +```{r predictions, fig.cap='Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])', echo=F} +library(ggplot2) +data <- read.csv("data/common-test.csv",header=T) +sorted = data[ order(-log10(data$LOAEL)), ] +ggplot(sorted, aes(SMILES,-log10(LOAEL),ymin = min(-log10(LOAEL)), ymax=max(-log10(LOAEL)),color=Dataset)) + geom_point() + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) +``` + Discussion ========== diff --git a/paper/loael.md b/paper/loael.md index 9926bec..0ab2e1d 100644 --- a/paper/loael.md +++ b/paper/loael.md @@ -1,10 +1,8 @@ --- author: | - Christoph Helma^1^, David Vorgrimmler^1^, Denis Gebele^1^, Martin Gütlein^2^, Benoit - Schilter^3^, Elena Lo Piparo^3^ + 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 + 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 @@ -13,6 +11,9 @@ documentclass: achemso bibliography: references.bib bibliographystyle: achemso biblio-style: achemso +output: + pdf_document: + fig_caption: yes ... Introduction @@ -107,10 +108,11 @@ similarities. The chemical similarity between two compounds is expressed as the proportion between atom environments common in both structures and the -total number of atom environments (Jaccard/Tanimoto index (1)). +total number of atom environments (Jaccard/Tanimoto index, [@eq:jaccard]). -(1) $sim = \frac{|A \cap B|}{|A \cup B|}$, $A$ atom environments of - compound A, $B$ atom environments of compound B. +$$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard} + +$A$ atom environments of compound A, $B$ atom environments of compound B. ### Local (Q)SAR models @@ -158,14 +160,16 @@ FP3, OpenBabel FP4 and OpenBabel MACCS). Christoph -Figure 1 shows the frequency of selected functional groups in both +[@fig:fg] shows the frequency of selected functional groups in both datasets. A complete table for 138 functional groups from OpenBabel FP4 fingerprints can be found in the appendix. -![Frequency of functional groups.](functional-groups.pdf) +![Frequency of functional groups.](functional-groups.pdf){#fig:fg} ### Experimental variability versus prediction uncertainty + + Christoph Duplicated LOAEL values can be found in both datasets and there is a @@ -175,40 +179,75 @@ substantial overlap of compounds, with LOAEL values in both datasets. The Mazzatorta dataset has 562 LOAEL values with 439 unique structures, the Swiss Federal Office dataset has 493 rat LOAEL values with 381 -unique structures. Figure 2 shows the intra-dataset variability, where +unique structures. [@fig:intra] shows the intra-dataset variability, where each vertical line represents a single compound and each dot represents an individual LOAEL value. The experimental variance of LOAEL values is similar in both datasets (p-value: 0.48). [//]: # p-value: 0.4750771581019402 -![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf) +![Intra dataset variability: Each vertical line represents a compound, dots are individual LOAEL values.](loael-dataset-comparison-all-compounds.pdf){#fig:intra} ##### Inter dataset variability -Figure 3 shows the same situation for the combination of the Mazzatorta +[@fig:inter] shows the same situation for the combination of the Mazzatorta and Swiss Federal Office datasets. Obviously the experimental variability is larger than for individual datasets. -![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf) - +![Inter dataset variability](loael-dataset-comparison-common-compounds.pdf){#fig:inter} ##### LOAEL correlation between datasets -Figure 4 depicts the correlation between LOAEL data from both datasets -(using means for multiple measurements). Correlation analysis shows a -significant correlation with r\^2: 0.61, RMSE: 1.22, MAE: 0.80 +[@fig:corr-1] depicts the correlation between LOAEL data from both datasets +(using means for multiple measurements). +Identical values were removed from analysis. [//]: # MAE: 0.801626064534318 [//]: # with identical values -![LOAEL correlation](loael-dataset-correlation.pdf) +``` +## Loading required package: methods +``` + +![Correlation of dataset medians (-log10(LOAEL [mmol/kg_bw])](figure/unnamed-chunk-2-1.png) + +Correlation analysis shows a +significant correlation (p-value < 2.2e-16) with r\^2: 0.55, RMSE: 1.34 ### Local (Q)SAR models Christoph +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 (155 compounds, 434 measurements). + +The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@tbl:common-pred] summarizes the results: + + +Training data | Model prediction | Experimental variability +--------------|------------------|------------------------- +Mazzatorta | 0.88 | 0.87 +Swiss Federal Office |0.65 | 0.76 +Commmon | 1.28| 0.8314774 +Combined | | 0.8242536 + +: Comparison of model predictions with experimental variability. {#tbl:common-pred} + + +Traditional 10-fold cross-validation results are summarised in [@tbl:cv]: + +Training dataset | $r^2$ | RMSE | MAE +-----------------|-------|------|---- +Mazzatorta | 0.37 | 0.84| 0.65 +Swiss Federal Office | 0.25 | 0.75| 0.61 +Combined | 0.12 | 1.45| 1.21 + +: 10-fold crossvalidation results {#tbl:cv} + +[//]: # ```{r fig.cap="Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])", fig.lp="fig:", echo=F} + +![Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])](figure/predictions-1.png) + Discussion ========== diff --git a/paper/loael.pdf b/paper/loael.pdf index cbca010..c937d62 100644 Binary files a/paper/loael.pdf and b/paper/loael.pdf differ diff --git a/paper/loael.rst b/paper/loael.rst deleted file mode 100644 index 783825b..0000000 --- a/paper/loael.rst +++ /dev/null @@ -1,133 +0,0 @@ -================================================================================================================================ -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 - - - to investigate the experimental variability of LOAEL data - - develop predictive model for lowest observed effect levels - - compare the performance of model predictions with experimental variability - -# 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 (*la*zy *s*tructure *a*ctivity *r*elationships) 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/paper/predict-testset.rb b/paper/predict-testset.rb deleted file mode 100644 index 7da6f31..0000000 --- a/paper/predict-testset.rb +++ /dev/null @@ -1,19 +0,0 @@ -require_relative '../../lazar/lib/lazar' -include OpenTox - -dir = File.join(File.dirname(__FILE__),"..","regression") -test = Dataset.from_csv_file(File.join(dir,"common-test.csv")) -[ - "LOAEL_mg_corrected_smiles_mmol.csv", - "swissRat_chron_LOAEL_mmol.csv", - "LOAEL-rat-combined.csv" -].each do |train| - file = File.join(dir,train) - params = { - :prediction_algorithm => "OpenTox::Algorithm::Regression.local_pls_regression", - } - dataset = Dataset.from_csv_file file - model = Model::LazarRegression.create dataset, params - validation = Validation.create model, dataset, test - puts "#{train}: #{validation.id.to_s}" -end diff --git a/paper/rmse.rb b/paper/rmse.rb index 0d5ac11..90245eb 100644 --- a/paper/rmse.rb +++ b/paper/rmse.rb @@ -4,12 +4,33 @@ 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") -[old,new].each do |dataset| +File.open("rmse.R","w+") do |result| + + names = {old => "mazzatorta",new => "swiss"} + + [old,new].each do |dataset| + rmse = 0 + nr = 0 + dataset.compound_ids.each do |cid| + c = Compound.find cid + values = dataset.values(c,dataset.features.first) + if values.size > 1 + median = -Math.log(values.mean) + values.each do |v| + rmse += (-Math.log(v) - median)**2 + nr += 1 + end + end + end + rmse = Math.sqrt(rmse/nr) + result.puts "#{names[dataset]}.rmse <- #{rmse}" + end + rmse = 0 nr = 0 - dataset.compound_ids.each do |cid| + (old.compound_ids & new.compound_ids).each do |cid| c = Compound.find cid - values = dataset.values(c,dataset.features.first) + values = old.values(c,old.features.first) + new.values(c,new.features.first) if values.size > 1 median = -Math.log(values.mean) values.each do |v| @@ -18,29 +39,25 @@ new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression"," end end end - p nr rmse = Math.sqrt(rmse/nr) - p "#{dataset.name}: #{rmse}" -end - + result.puts "common.rmse <- #{rmse}" -rmse = 0 -nr = 0 -(old.compound_ids & new.compound_ids).each do |cid| - c = Compound.find cid - values = old.values(c,old.features.first) + new.values(c,new.features.first) - p values.size - if values.size > 1 - median = -Math.log(values.mean) - values.each do |v| - rmse += (-Math.log(v) - median)**2 - nr += 1 + rmse = 0 + nr = 0 + (old.compound_ids + new.compound_ids).uniq.each do |cid| + c = Compound.find cid + values = old.values(c,old.features.first) + new.values(c,new.features.first) + if values.size > 1 + median = -Math.log(values.mean) + values.each do |v| + rmse += (-Math.log(v) - median)**2 + nr += 1 + end end end -end -p nr rmse = Math.sqrt(rmse/nr) - p "combined: #{rmse}" + result.puts "combined.rmse <- #{rmse}" +end #combined_rmse = Math.sqrt(combined_rmse/combined_nr) #p "combined: #{combined_rmse}" diff --git a/paper/template.latex b/paper/template.latex deleted file mode 100644 index afa679a..0000000 --- a/paper/template.latex +++ /dev/null @@ -1,256 +0,0 @@ -\documentclass[$if(fontsize)$$fontsize$,$endif$$if(lang)$$babel-lang$,$endif$$if(papersize)$$papersize$paper,$endif$$for(classoption)$$classoption$$sep$,$endfor$]{$documentclass$} -$if(fontfamily)$ -\usepackage[$for(fontfamilyoptions)$$fontfamilyoptions$$sep$,$endfor$]{$fontfamily$} -$else$ -\usepackage{lmodern} -$endif$ -$if(linestretch)$ -\usepackage{setspace} -\setstretch{$linestretch$} -$endif$ -\usepackage{amssymb,amsmath} -\usepackage{ifxetex,ifluatex} -\usepackage{fixltx2e} % provides \textsubscript -\ifnum 0\ifxetex 1\fi\ifluatex 1\fi=0 % if pdftex - \usepackage[$if(fontenc)$$fontenc$$else$T1$endif$]{fontenc} - \usepackage[utf8]{inputenc} -$if(euro)$ - \usepackage{eurosym} -$endif$ -\else % if luatex or xelatex - \ifxetex - \usepackage{mathspec} - \else - \usepackage{fontspec} - \fi - \defaultfontfeatures{Ligatures=TeX,Scale=MatchLowercase} -$if(euro)$ - \newcommand{\euro}{€} -$endif$ -$if(mainfont)$ - \setmainfont[$for(mainfontoptions)$$mainfontoptions$$sep$,$endfor$]{$mainfont$} -$endif$ -$if(sansfont)$ - \setsansfont[$for(sansfontoptions)$$sansfontoptions$$sep$,$endfor$]{$sansfont$} -$endif$ -$if(monofont)$ - \setmonofont[Mapping=tex-ansi$if(monofontoptions)$,$for(monofontoptions)$$monofontoptions$$sep$,$endfor$$endif$]{$monofont$} -$endif$ -$if(mathfont)$ - \setmathfont(Digits,Latin,Greek)[$for(mathfontoptions)$$mathfontoptions$$sep$,$endfor$]{$mathfont$} -$endif$ -$if(CJKmainfont)$ - \usepackage{xeCJK} - \setCJKmainfont[$for(CJKoptions)$$CJKoptions$$sep$,$endfor$]{$CJKmainfont$} -$endif$ -\fi -% use upquote if available, for straight quotes in verbatim environments -\IfFileExists{upquote.sty}{\usepackage{upquote}}{} -% use microtype if available -\IfFileExists{microtype.sty}{% -\usepackage{microtype} 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p[3],"#{name}-prediction"] +end + +data.sort!{|a,b| a[1] <=> b[1]} + +CSV.open(csv_file,"w+") do |csv| + csv << ["SMILES","LOAEL","Confidence","Dataset"] + data.each{|r| csv << r} +end diff --git a/regression/common-test.csv b/regression/common-test.csv index 864c4e6..8b3e501 100644 --- a/regression/common-test.csv +++ b/regression/common-test.csv @@ -1,392 +1,435 @@ -SMILES,LOAEL -O=Cc1ccco1,0.624453213155231 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499 -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876 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