From bdc6b5b40437896384561d74a510560e9e592364 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Tue, 9 Oct 2018 18:20:27 +0200 Subject: tentative random forest classification: hangs unpredictably during caret model generation/optimization for some (inorganic?) compounds. --- lib/caret-classification.rb | 107 ++ lib/classification.rb | 3 +- lib/compound.rb | 1 - lib/dataset.rb | 14 +- lib/model.rb | 7 +- test/compound.rb | 12 +- test/data/multi_cell_call.csv | 2132 ++++++++++++++++++------------------- test/dataset.rb | 3 +- test/model-classification.rb | 36 + test/validation-classification.rb | 46 + 10 files changed, 1279 insertions(+), 1082 deletions(-) create mode 100644 lib/caret-classification.rb diff --git a/lib/caret-classification.rb b/lib/caret-classification.rb new file mode 100644 index 0000000..fefe6b6 --- /dev/null +++ b/lib/caret-classification.rb @@ -0,0 +1,107 @@ +module OpenTox + module Algorithm + + # Ruby interface for the R caret package + # Caret model list: https://topepo.github.io/caret/modelList.html + class Caret + + # Create a local R caret model and make a prediction + # @param [Array] dependent_variables + # @param [Array>] independent_variables + # @param [Array] weights + # @param [String] Caret method + # @param [Array] query_variables + # @return [Hash] + def self.create_model_and_predict dependent_variables:, independent_variables:, weights:, method:, query_variables: + remove = [] + # remove independent_variables with single values + independent_variables.each_with_index { |values,i| remove << i if values.uniq.size == 1} + remove.sort.reverse.each do |i| + independent_variables.delete_at i + query_variables.delete_at i + end + if independent_variables.flatten.uniq == ["NA"] or independent_variables.flatten.uniq == [] + prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights + prediction[:warnings] << "No variables for classification model. Using weighted average of similar substances." + elsif dependent_variables.uniq.size == 1 + prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights + prediction[:warnings] << "All neighbors have the same measured activity. Cannot create random forest model, using weighted average of similar substances." + elsif dependent_variables.size < 3 + prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights + prediction[:warnings] << "Insufficient number of neighbors (#{dependent_variables.size}) for classification model. Using weighted average of similar substances." + else + dependent_variables.collect!{|v| to_r(v)} + independent_variables.each_with_index do |c,i| + c.each_with_index do |v,j| + independent_variables[i][j] = to_r(v) + end + end +# query_variables.collect!{|v| to_r(v)} + begin + R.assign "weights", weights + #r_data_frame = "data.frame(#{([dependent_variables.collect{|v| to_r(v)}]+independent_variables).collect{|r| "c(#{r.collect{|v| to_r(v)}.join(',')})"}.join(', ')})" + r_data_frame = "data.frame(#{([dependent_variables]+independent_variables).collect{|r| "c(#{r.join(',')})"}.join(', ')})" + #p r_data_frame + R.eval "data <- #{r_data_frame}" + R.assign "features", (0..independent_variables.size-1).to_a + R.eval "names(data) <- append(c('activities'),features)" # + p "train" + R.eval "model <- train(activities ~ ., data = data, method = '#{method}', na.action = na.pass, allowParallel=TRUE)" + p "done" + rescue => e + $logger.debug "R caret model creation error for: #{e.message}" + $logger.debug dependent_variables + $logger.debug independent_variables + prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights + prediction[:warnings] << "R caret model creation error. Using weighted average of similar substances." + return prediction + end + begin + R.eval "query <- data.frame(rbind(c(#{query_variables.collect{|v| to_r(v)}.join ','})))" + R.eval "names(query) <- features" + R.eval "prediction <- predict(model,query, type=\"prob\")" + names = R.eval("names(prediction)").to_ruby + probs = R.eval("prediction").to_ruby + probabilities = {} + names.each_with_index { |n,i| probabilities[n] = probs[i] } + value = probabilities.sort_by{|n,p| -p }[0][0] + prediction = { + :value => value, + :probabilities => probabilities, + :warnings => [], + } + rescue => e + $logger.debug "R caret prediction error for: #{e.inspect}" + $logger.debug self.inspect + prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights + prediction[:warnings] << "R caret prediction error. Using weighted average of similar substances" + return prediction + end + if prediction.nil? or prediction[:value].nil? + prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights + prediction[:warnings] << "Empty R caret prediction. Using weighted average of similar substances." + end + end + prediction + + end + + # Call caret methods dynamically, e.g. Caret.pls + def self.method_missing(sym, *args, &block) + args.first[:method] = sym.to_s + self.create_model_and_predict args.first + end + + # Convert Ruby values to R values + def self.to_r v + return "F" if v == false + return "T" if v == true + return nil if v.is_a? Float and v.nan? + return "\"#{v}\"" if v.is_a? String + v + end + + end + end +end + diff --git a/lib/classification.rb b/lib/classification.rb index a875903..2668e4a 100644 --- a/lib/classification.rb +++ b/lib/classification.rb @@ -19,6 +19,7 @@ module OpenTox probabilities[a] = w.sum/weights.sum end # DG: hack to ensure always two probability values + # TODO: does not work for arbitrary feature names FIX!! if probabilities.keys.uniq.size == 1 missing_key = probabilities.keys.uniq[0].match(/^non/) ? probabilities.keys.uniq[0].sub(/non-/,"") : "non-"+probabilities.keys.uniq[0] probabilities[missing_key] = 0.0 @@ -26,7 +27,7 @@ module OpenTox probabilities = probabilities.collect{|a,p| [a,weights.max*p]}.to_h p_max = probabilities.collect{|a,p| p}.max prediction = probabilities.key(p_max) - {:value => prediction,:probabilities => probabilities} + {:value => prediction,:probabilities => probabilities,:warnings => []} end end diff --git a/lib/compound.rb b/lib/compound.rb index d80f579..8dc53a1 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -319,7 +319,6 @@ module OpenTox obconversion.read_string obmol, identifier case output_format when /smi|can|inchi/ - #obconversion.write_string(obmol).gsub(/\s/,'').chomp obconversion.write_string(obmol).split(/\s/).first when /sdf/ # TODO: find disconnected structures diff --git a/lib/dataset.rb b/lib/dataset.rb index b7d9d4e..6ad3215 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -71,6 +71,8 @@ module OpenTox # Merge an array of datasets # @param [Array] OpenTox::Dataset Array to be merged + # @param [Hash] feature modifications + # @param [Hash] value modifications # @return [OpenTox::Dataset] merged dataset def self.merge datasets, feature_map=nil, value_map=nil dataset = self.new(:source => datasets.collect{|d| d.source}.join(", "), :name => datasets.collect{|d| d.name}.uniq.join(", ")) @@ -205,7 +207,7 @@ module OpenTox md5 = Digest::MD5.hexdigest(File.read(file)) # use hash to identify identical files dataset = self.find_by(:md5 => md5) if dataset - $logger.debug "Skipping import of #{file}, it is already in the database (id: #{dataset.id})." + $logger.debug "Found #{file} in the database (id: #{dataset.id}, md5: #{dataset.md5}), skipping import." else $logger.debug "Parsing #{file}." table = nil @@ -234,10 +236,10 @@ module OpenTox if read_result value = line.chomp if value.numeric? - feature = NumericFeature.find_or_create_by(:name => feature_name) + feature = NumericFeature.find_or_create_by(:name => feature_name, :measured => true) value = value.to_f else - feature = NominalFeature.find_or_create_by(:name => feature_name) + feature = NominalFeature.find_or_create_by(:name => feature_name, :measured => true) end features[feature] = value read_result = false @@ -259,7 +261,7 @@ module OpenTox md5 = Digest::MD5.hexdigest(File.read(file)) # use hash to identify identical files dataset = self.find_by(:md5 => md5) if dataset - $logger.debug "Skipping import of #{file}, it is already in the database (id: #{dataset.id})." + $logger.debug "Found #{file} in the database (id: #{dataset.id}, md5: #{dataset.md5}), skipping import." else $logger.debug "Parsing #{file}." table = nil @@ -301,7 +303,7 @@ module OpenTox # guess feature types feature_names.each_with_index do |f,i| - metadata = {:name => f} + metadata = {:name => f, :measured => true} original_id ? j = i+2 : j = i+1 values = table.collect{|row| val=row[j].to_s.strip; val.blank? ? nil : val }.uniq.compact types = values.collect{|v| v.numeric? ? true : false}.uniq @@ -424,7 +426,7 @@ module OpenTox name = File.basename(file,".*") batch = self.find_by(:source => source, :name => name) if batch - $logger.debug "Skipping import of #{file}, it is already in the database (id: #{batch.id})." + $logger.debug "Found #{file} in the database (id: #{dataset.id}, md5: #{dataset.md5}), skipping import." else $logger.debug "Parsing #{file}." # check delimiter diff --git a/lib/model.rb b/lib/model.rb index 0ed70f2..8901a2c 100644 --- a/lib/model.rb +++ b/lib/model.rb @@ -37,7 +37,7 @@ module OpenTox # @return [OpenTox::Model::Lazar] def self.create prediction_feature:nil, training_dataset:, algorithms:{} bad_request_error "Please provide a prediction_feature and/or a training_dataset." unless prediction_feature or training_dataset - prediction_feature = training_dataset.features.first unless prediction_feature + prediction_feature = training_dataset.features.select{|f| f.measured}.first unless prediction_feature # TODO: prediction_feature without training_dataset: use all available data # guess model type @@ -199,6 +199,8 @@ module OpenTox # @return [Hash] def predict_substance substance, threshold = self.algorithms[:similarity][:min] + p substance.smiles + t = Time.now @independent_variables = Marshal.load $gridfs.find_one(_id: self.independent_variables_id).data case algorithms[:similarity][:method] when /tanimoto/ # binary features @@ -284,6 +286,9 @@ module OpenTox else # try again with a lower threshold predict_substance substance, 0.2 end + p prediction + p Time.now - t + prediction end # Predict a substance (compound or nanoparticle), an array of substances or a dataset diff --git a/test/compound.rb b/test/compound.rb index ff8f99b..88e837c 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -2,12 +2,6 @@ require_relative "setup.rb" class CompoundTest < MiniTest::Test - def test_compound_from_smiles - c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]" - assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp - assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2 - end - def test_compound_from_smiles c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi @@ -118,4 +112,10 @@ print c.sdf properties = c.calculate_properties(PhysChem.openbabel_descriptors) assert_equal PhysChem::OPENBABEL.size, properties.size end + + def test_openbabel_64bit_bug + c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]" + assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp + assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2 + end end diff --git a/test/data/multi_cell_call.csv b/test/data/multi_cell_call.csv index cebe58b..0a0e1f7 100644 --- a/test/data/multi_cell_call.csv +++ b/test/data/multi_cell_call.csv @@ -1,1067 +1,1067 @@ SMILES, Rodent carcinogenicity -C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+], 0 -O=C(C2=CC=CC=C2)S\C(CCOC(C3=CC=CC=C3)=O)=C(C)/N(C=O)CC1=CN=C(C)N=C1N.Cl, 0 -O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2, 0 -OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2, 1 -BrC(CCl)CBr, 1 -NC(=S)NNC(=S)N, 0 -O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC, 0 -[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O, 0 -O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr, 1 -C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+], 1 -BrCCBr, 1 -ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl, 1 -ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2], 1 -O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr, 1 -C(CCCCCCCC)CCCNC(N)=N.CC(=O)O, 0 -CC1=CC=CC=C1, 1 -C1(=CC(=C2C(=C1)N=CC=C2)Br)Br, 0 -C1CCCNCCC1, 0 -O=C(N(CCCC)N=O)NCCCC, 1 -[Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O, 0 -CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC, 0 -CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+], 1 -ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1 -NC1=CC=CC(C)=C1.[H]Cl, 1 -C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F, 0 -Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl, 1 -S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC, 0 -C1(=CC=C(N)C=C1)C.[H]Cl, 1 -[O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+], 0 -C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2, 1 -Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl, 1 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yes +O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3, no +[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O, yes +S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2], no +[Cl-].OC[P+](CO)(CO)CO, no +C1(=N\CCN/1)C(C)OC2C(=CC=CC=2Cl)Cl.[H]Cl, no +[O-][N+](=O)N(C)C, yes +S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2], no +OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO, no +CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl, yes +OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl, no +S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2], yes +S=C(N(C)C)SSC(=S)N(C)C, no +NN(C=O)CCC, yes +O=C(OC)C1=CCCN(C)C1.[H]Cl, yes +CC(C)(CO)CCCCCCC(C)(C)CO, no +OC(C(SC(Cl)=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=CC=C3)=O, no +S=C(N(C)C)SC(=S)N(C)C, no +O=C(C1=CC(=C(C(=C1)O)O)O)OCCC, no +[K+].[I-], yes +C\C(C)=C/Cl, yes +C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23, yes +O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-], yes +CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC, no +C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2, yes +C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O, no +[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C, yes +Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2, yes +N#[N+]C1=CC=CC=C1.F[B-](F)(F)F, no +S1C=CC(=C1)CN(C2=NC=CC=C2)CCN(C)C, no +OC(COC(C)(C)C)C, yes +CS(=O)(=O)OC1=C(C=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+](=O)[O-], no +Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3, yes +O=C2C=1/N=C\NC=1N(C)C(=O)N2C, no +N1=CC=CC=C1, yes +O=NN(C(=O)N)CCC, yes +O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O, yes +N(CCN(C)C)(C)N=O, yes +N1C(=NC2=C1C=CC=C2)C3=CSC=N3, no +[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O, yes +CC=C, no +OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5, no +OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1, no +CC(CO)O, no +O=NN(CCN1N=O)CCC1, yes +N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N, yes +Cl[Mg]Cl.O.O.O.O.O.O, no +S=P(N1CC1)(N1CC1)N1CC1, yes +ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl, no +CC1CO1, yes +N12C3=C(C=CC(=N3)N)N=C1C=CC=C2, yes +C1(CN(N=O)CC(O1)C)C, yes +[O-]P(=O)=O.[Na+], no +NNCCC.[H]Cl, yes +O=NN1CCN(N=O)CC1, yes +O=C1C=C(NC(=S)N1)CCC, yes +O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC, no +CCOC(=O)N(C)N=O, yes +CC(=S)N, yes +O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O, no +O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC, no +C1N(COC1)N=O, yes +CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C, no +O=C1C=CC(=O)NN1, no +O=C(N(CCC1=CC=CC=C1)N=O)N, yes +OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl, no +O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C, no +C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C, no +C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO, no +C(=C/C=O)\[O-].[Na+], yes +C([S-])#N.[Na+], no +CCCCOP(=O)(OCCCC)OCCCC, yes +C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N, yes +CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], no +O=S(=O)([O-])[O-].O.[Mn+2], no +N1C=CC=C(C=1)C2N(N=O)CCC2, yes +F[B-](F)(F)F.[Na+], no +O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl, yes +OC(CO)CCl, no +Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5, no +O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N, no +NC(=S)NN, no +C1COCCO1, yes +O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO, no +O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C, no +O=C1NC(=S)NC=C1, yes +NC(=O)C1=NC=CN=C1, no +S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC, no +OCC1CO1, yes +NC1=C(C=CC(=C1)N)C, yes +COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O, yes +[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C, yes +NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl, yes +S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1, no +CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O, no +NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl, no +C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl, no +O=NN(CCCCC)CCCCC, yes +OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4, no +O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O, yes +NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O, no +C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl, no +O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O, no +CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3, no +N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3, no +Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12, no +S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC, no +N#CC(C1=CC=CC=C1)C2=CC=CC=C2, no +[Sn+2].[Cl-].[Cl-], no +[Na+].[Na+].OC(=O)[C@]5(C)C[C@H]6/C7=C/C(=O)[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](OC2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C3(C)C)[C@]7(C)CC[C@@]6(C)CC5, no +O=[Ti]=O, no +C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+], yes +C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+], no +Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O, no +O=C(OC1=CC=CC=C1)OC2=CC=CC=C2, no +[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-], no +C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+], no +Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3, no +O1C2=C(C=CC=C2)OC3=CC=CC=C13, no +O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O, yes +C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C, no +CC1=CC(C4=CC(C)=C(/N=N/C5=CC=C(OS(=O)(C6=CC=C(C)C=C6)=O)C=C5)C=C4)=CC=C1/N=N/C2=C(O)C=CC3=CC(S(=O)([O-])=O)=CC(S(=O)([O-])=O)=C23.[Na+].[Na+], yes +N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+], yes diff --git a/test/dataset.rb b/test/dataset.rb index 11b8d49..4196fd8 100644 --- a/test/dataset.rb +++ b/test/dataset.rb @@ -66,6 +66,7 @@ class DatasetTest < MiniTest::Test assert_equal Dataset, d.class assert_equal 1, d.features.size assert_equal 85, d.compounds.size + assert_equal true, d.features.first.measured csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv") csv.shift csv.each do |row| @@ -174,7 +175,7 @@ class DatasetTest < MiniTest::Test hansen = Dataset.from_csv_file "#{DATA_DIR}/hansen.csv" efsa = Dataset.from_csv_file "#{DATA_DIR}/efsa.csv" d = Dataset.merge [kazius,hansen,efsa], {source_feature => target_feature}, {1 => "mutagen", 0 => "nonmutagen"} - File.open("tmp.csv","w+"){|f| f.puts d.to_csv} + #File.open("tmp.csv","w+"){|f| f.puts d.to_csv} assert_equal 8281, d.compounds.size assert_equal 4, d.features.size c = Compound.from_smiles("C/C=C/C=O") diff --git a/test/model-classification.rb b/test/model-classification.rb index f75598b..232ee3f 100644 --- a/test/model-classification.rb +++ b/test/model-classification.rb @@ -2,6 +2,42 @@ require_relative "setup.rb" class LazarClassificationTest < MiniTest::Test + def test_carcinogenicity_rf_classification + skip "Caret rf may run into a (endless?) loop for some compounds." + dataset = Dataset.from_csv_file "#{DATA_DIR}/multi_cell_call.csv" + algorithms = { + :prediction => { + :method => "Algorithm::Caret.rf", + }, + } + model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms + substance = Compound.from_smiles "[O-]S(=O)(=O)[O-].[Mn+2].O" + prediction = model.predict substance + p prediction + + end + + def test_rf_classification + skip "Caret rf may run into a (endless?) loop for some compounds." + algorithms = { + :prediction => { + :method => "Algorithm::Caret.rf", + }, + } + training_dataset = Dataset.from_sdf_file File.join(DATA_DIR,"cas_4337.sdf") + model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms + #p model.id.to_s + #model = Model::Lazar.find "5bbb4c0cca626909f6c8a924" + assert_kind_of Model::LazarClassification, model + assert_equal algorithms[:prediction][:method], model.algorithms["prediction"]["method"] + substance = Compound.from_smiles "Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C" + prediction = model.predict substance + assert_equal 51, prediction[:neighbors].size + assert_equal "nonmutagen", prediction[:value] + assert_equal 0.1, prediction[:probabilities]["mutagen"].round(1) + assert_equal 0.9, prediction[:probabilities]["nonmutagen"].round(1) + end + def test_classification_default algorithms = { :descriptors => { diff --git a/test/validation-classification.rb b/test/validation-classification.rb index ce06063..6b727d6 100644 --- a/test/validation-classification.rb +++ b/test/validation-classification.rb @@ -64,4 +64,50 @@ class ValidationClassificationTest < MiniTest::Test end end + def test_carcinogenicity_rf_classification + skip "Caret rf classification may run into a (endless?) loop for some compounds." + dataset = Dataset.from_csv_file "#{DATA_DIR}/multi_cell_call.csv" + algorithms = { + :prediction => { + :method => "Algorithm::Caret.rf", + }, + } + model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms + cv = ClassificationCrossValidation.create model +# cv = ClassificationCrossValidation.find "5bbc822dca626919731e2822" + puts cv.statistics + puts cv.id + + end + + def test_mutagenicity_classification_algorithms + skip "Caret rf classification may run into a (endless?) loop for some compounds." + source_feature = Feature.where(:name => "Ames test categorisation").first + target_feature = Feature.where(:name => "Mutagenicity").first + 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" + dataset = Dataset.merge [kazius,hansen,efsa], {source_feature => target_feature}, {1 => "mutagen", 0 => "nonmutagen"} + model = Model::Lazar.create training_dataset: dataset + repeated_cv = RepeatedCrossValidation.create model + puts repeated_cv.id + repeated_cv.crossvalidations.each do |cv| + puts cv.accuracy + puts cv.confusion_matrix + end + algorithms = { + :prediction => { + :method => "Algorithm::Caret.rf", + }, + } + model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms + repeated_cv = RepeatedCrossValidation.create model + puts repeated_cv.id + repeated_cv.crossvalidations.each do |cv| + puts cv.accuracy + puts cv.confusion_matrix + end + + end + end -- cgit v1.2.3