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authorhelma@in-silico.ch <helma@in-silico.ch>2018-10-09 18:20:27 +0200
committerhelma@in-silico.ch <helma@in-silico.ch>2018-10-09 18:20:27 +0200
commitbdc6b5b40437896384561d74a510560e9e592364 (patch)
treea77e74803bc06157ac42c722f95884c2da163a75
parent0a8da103e020b4a584a28a52b4ba12e1f3f90fd3 (diff)
tentative random forest classification: hangs unpredictably during caret model generation/optimization for some (inorganic?) compounds.mutanew
-rw-r--r--lib/caret-classification.rb107
-rw-r--r--lib/classification.rb3
-rw-r--r--lib/compound.rb1
-rw-r--r--lib/dataset.rb14
-rw-r--r--lib/model.rb7
-rw-r--r--test/compound.rb12
-rw-r--r--test/data/multi_cell_call.csv2132
-rw-r--r--test/dataset.rb3
-rw-r--r--test/model-classification.rb36
-rw-r--r--test/validation-classification.rb46
10 files changed, 1279 insertions, 1082 deletions
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<Float,Bool>] dependent_variables
+ # @param [Array<Array<Float,Bool>>] independent_variables
+ # @param [Array<Float>] weights
+ # @param [String] Caret method
+ # @param [Array<Float,Bool>] 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
@@ -3,12 +3,6 @@ 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
assert_equal "CC(C#N)CC(=O)C", c.smiles
@@ -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
-CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C, 1
-Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
-N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+], 0
-ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O, 0
-[Na+].[O-]S(=O)(=O)c4ccc(c1c3cc(C)c(cc3[o+]c2cc(c(C)cc12)N(CC)CC)N(CC)CC)c(c4)S([O-])(=O)=O, 0
-Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
-ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl, 1
-C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO, 0
-ClC(C(Cl)Cl)(Cl)Cl, 1
-O=CC(\Cl)=C(\Cl)C(O)=O, 0
-O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC, 1
-C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl, 0
-C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H], 0
-ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 0
-OC1=CC(=CC=C1)O, 0
-OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
-O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl, 0
-ClC(C(Cl)(Cl)Cl)(Cl)Cl, 1
-CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C, 0
-OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
-O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-], 0
-OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
-NC1=C(C=C(C=C1Cl)N)Cl, 1
-OC(=O)C(Cl)Cl, 1
-OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl, 0
-CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C, 1
-ClC#CCl, 1
-C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2, 0
-NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N, 1
-CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C, 0
-C1N2CN3CN(C2)CN1C3, 0
-BrC(Br)Br, 1
-CCCC/C=N/N(C=O)C, 1
-Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, 0
-N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO, 1
-O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl, 0
-ClC1=C(C=CC=C1)Cl, 0
-FC(C(F)Cl)(OC(F)F)F, 0
-[O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl, 0
-CCCCCNN.[H]Cl, 1
-ClC1=CC=C(C=C1)Cl, 1
-CCCCC/C=N/N(C=O)C, 1
-C(C(F)(Cl)Cl)(F)(F)Cl, 0
-O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC, 1
-ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N, 1
-ClC(C(=O)O)(Cl)Cl, 1
-C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl, 0
-OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3, 0
-FC(F)Cl, 0
-O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2, 0
-NC1=C(C=C(C=C1Cl)Cl)Cl, 1
-C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl, 1
-CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C, 1
-ClCC1CO1, 1
-O=C(N(CCCCCC)N=O)N, 1
-O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1, 0
-CC(=O)NC1=CC=C(C=C1)OCC, 1
-C([N+](C)(C)C)CCl.[Cl-], 0
-ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2, 0
-OC1=C(C=CC(=C1)O)CCCCCC, 0
-OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O.O=S(O)(O)=O, 0
-CN1N(C2=CC=CC=C2)C(=O)C=C1C, 1
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+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2, no
+OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2, yes
+BrC(CCl)CBr, yes
+NC(=S)NNC(=S)N, no
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC, no
+[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O, no
+O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr, yes
+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+], yes
+BrCCBr, yes
+ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl, yes
+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], yes
+O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr, yes
+C(CCCCCCCC)CCCNC(N)=N.CC(=O)O, no
+CC1=CC=CC=C1, yes
+C1(=CC(=C2C(=C1)N=CC=C2)Br)Br, no
+C1CCCNCCC1, no
+O=C(N(CCCC)N=O)NCCCC, yes
+[Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O, no
+CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC, no
+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+], yes
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, yes
+NC1=CC=CC(C)=C1.[H]Cl, yes
+C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F, no
+Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl, yes
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC, no
+C1(=CC=C(N)C=C1)C.[H]Cl, yes
+[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+], no
+C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2, yes
+Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl, yes
+CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C, yes
+Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, yes
+N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+], no
+ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O, no
+[Na+].[O-]S(=O)(=O)c4ccc(c1c3cc(C)c(cc3[o+]c2cc(c(C)cc12)N(CC)CC)N(CC)CC)c(c4)S([O-])(=O)=O, no
+Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, yes
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl, yes
+C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO, no
+ClC(C(Cl)Cl)(Cl)Cl, yes
+O=CC(\Cl)=C(\Cl)C(O)=O, no
+O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC, yes
+C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl, no
+C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H], no
+ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, no
+OC1=CC(=CC=C1)O, no
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, yes
+O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl, no
+ClC(C(Cl)(Cl)Cl)(Cl)Cl, yes
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C, no
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, yes
+O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-], no
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, yes
+NC1=C(C=C(C=C1Cl)N)Cl, yes
+OC(=O)C(Cl)Cl, yes
+OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl, no
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C, yes
+ClC#CCl, yes
+C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2, no
+NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N, yes
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C, no
+C1N2CN3CN(C2)CN1C3, no
+BrC(Br)Br, yes
+CCCC/C=N/N(C=O)C, yes
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, no
+N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO, yes
+O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl, no
+ClC1=C(C=CC=C1)Cl, no
+FC(C(F)Cl)(OC(F)F)F, no
+[O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl, no
+CCCCCNN.[H]Cl, yes
+ClC1=CC=C(C=C1)Cl, yes
+CCCCC/C=N/N(C=O)C, yes
+C(C(F)(Cl)Cl)(F)(F)Cl, no
+O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC, yes
+ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N, yes
+ClC(C(=O)O)(Cl)Cl, yes
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl, no
+OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3, no
+FC(F)Cl, no
+O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2, no
+NC1=C(C=C(C=C1Cl)Cl)Cl, yes
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl, yes
+CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C, yes
+ClCC1CO1, yes
+O=C(N(CCCCCC)N=O)N, yes
+O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1, no
+CC(=O)NC1=CC=C(C=C1)OCC, yes
+C([N+](C)(C)C)CCl.[Cl-], no
+ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2, no
+OC1=C(C=CC(=C1)O)CCCCCC, no
+OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O.O=S(O)(O)=O, no
+CN1N(C2=CC=CC=C2)C(=O)C=C1C, yes
+FC(F)(Cl)Cl, no
+ClC(CCl)Cl, yes
+NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl, yes
+FCCl, yes
+CC(Cl)Cl, no
+CCC1CO1, yes
+CC(Cl)(Cl)Cl, no
+O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1, yes
+ClC(Cl)Cl, yes
+ClCCCl, yes
+ClC(=CCl)Cl, yes
+OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O, no
+ClCOC, yes
+ClC1=C(C=CC(=C1)Cl)O, no
+ClC(=CCl)Cl, yes
+C12=C(C(=O)NS1(=O)=O)C=CC=C2, no
+OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+], no
+C1(C=CC=CN=1)CCl.Cl, no
+FC(Cl)(Cl)Cl, no
+O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O, no
+C1(=CC=CN=C1)CCl.[H]Cl, yes
+O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl, yes
+C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl, no
+ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1, no
+C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4, no
+OC1=C(C=C(C=C1Cl)Cl)Cl, yes
+C=CCC1=CC=C2C(=C1)OCO2, yes
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC, yes
+ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C, no
+ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C, no
+C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+], yes
+O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl, no
+ClC1=C(C=CC(=C1)Cl)OCC(=O)O, no
+ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1, yes
+ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O, no
+C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3, yes
+OC1=CC=CC=C1, no
+O=C(N(C)C)NC1=CC=C(C=C1)Cl, yes
+ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC, no
+O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O, yes
+ClC4=C(C=CC=C4)C2=NC(C)C1=NN=C(C)N1C3=C2C=C(CCC5=CC=C(CC(C)C)C=C5)S3, no
+O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O, no
+N1C2=C(C=CC=C2)SC3=CC=CC=C13, no
+C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl, yes
+ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl, no
+ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl, yes
+ClC1=CC(=C(C=C1SC2=CC=C(C=C2)Cl)Cl)Cl, no
+ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl, no
+ClCC(Cl)CCl, yes
+ClC([N+](=O)[O-])(Cl)Cl, no
+ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2, no
+NC(CCSCC)C(=O)O, yes
+S=C=NC1=CC=CC=C1, no
+C=C(Cl)C=C, yes
+CC(Cl)CCl, yes
+OCCN(CCO)CCO, yes
+O=P(OC=C(Cl)Cl)(OC)OC, yes
+[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O, yes
+O=C1N(C2=CC=CC=C2)N=C(C1)C, no
+ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N, yes
+O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-], yes
+S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C, no
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2, no
+CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C, no
+NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl, no
+O=NN(C)CCCCCCCCCCCC, yes
+S=C(NC1CCCCC1)NC1CCCCC1, no
+O=C(OCC)C=C, yes
+O=C(C(C)=C2C)C(C(CCCCCC(O)=O)C1=CC=CC=C1)=C(C)C2=O, no
+[Se]=S, yes
+OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2, no
+O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O, yes
+C13CC(C4C3O4)C2C1C5C(O5)C2, no
+CCO, yes
+CC1=CC(=C(C=C1C)N)C, yes
+NC(=S)NC1=CC=CC=C1, no
+C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O, no
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, yes
+[O-]\[N+](CC)=N/CC, yes
+C1=C(C(=CC(=C1N)C)C)C.[H]Cl, yes
+OC1=CC2=C(C=C1)OCO2, yes
+OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2, yes
+C1=CC=CC(=C1)CCN(C)N=O, yes
+O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC, no
+ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl, no
+[O-]\[N+](CC)=N/C, yes
+ClC1=NC(=NC(=N1)NCC)NCC, no
+O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC, yes
+N(CCCCCCCCCCCCCC)(C)N=O, yes
+C(O)(=O)[O-].[Na+], no
+NC1=CC(=CC=C1)N, no
+N(CCCCCCCCCC)(C)N=O, yes
+OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+], no
+NC1=CC=C(C=C1)N, no
+CN(C(=O)N)N=O, yes
+C([N+](C)(C)C)CO.[Cl-], no
+ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl, no
+C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl, no
+C1N(C(OC1)=O)N=O, yes
+S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC, no
+C1(SC2=C(C(=CC(=C2)Cl)Cl)[O-])(=C(C(=CC(=C1)Cl)Cl)[O-]).[Na+].[Na+], no
+O=C(C)CN(N=O)CCO, yes
+CC(=O)[O-].[O-]C(=O)C.[O-]C(=O)C.[Cr+3], no
+.[Na+].[Cl-], no
+N(N)(CC)C=O, yes
+O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O, yes
+[Na+].[O-]Cl=O, no
+C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl, yes
+CC1(C2=CC=CC=C2)C(O1)C(=O)OCC, no
+C1(CSCCNC(NC)=NC#N)=C(C)NC=N1, no
+O=C([O-])C(C(/C(CC([O-])=O)=C([C@@H](CCC([O-])=O)[C@@H]5C)\N=C5/C=C4\[N-]\C(C(C=C)=C4C)=C3)=N2)=C(C)/C2=C/C1=C(CC)C(C)=C/3[N-]1.[Na+].[Na+].[Na+].[Cu+2], no
+C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl, no
+N=C(N(CC)N=O)N[N+]([O-])=O, yes
+C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl, no
+O=C(C(O)(C2=CC=CC=C2)C1CCCCC1)OC(C)(C)C#CCN(CC)CC.O.Cl, no
+NC(=O)N(CC)N=O, yes
+O=NN(CC=C1)CC1, yes
+O.[Na+].O.O.CCN(CC)C([S-])=S, no
+S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC, no
+N(CC(F)(F)F)(CC)N=O, yes
+Cl[O-].[Na+], no
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+ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl, yes
+OC(=O)C=CC=CC, no
+O(C1=CC=CC=C1)CC2CO2, yes
+OCCBr, yes
+CCC1=CC=CC=C1, yes
+C1C(N(C(CN1N=O)C)C)C, yes
+OC(CNC(C)C)C1=CC=C(NS(=O)(C)=O)C=C1.[H]Cl, no
+OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1, yes
+C(CO)O, no
+N(CC(CO)O)(CC=C)N=O, yes
+[O-]C12[C@@H](CC[N+](C)1CC=C2COC([C@](OC(C)=O)(C)[C@@H](C)\C=C3C=C)=O)OC/3=O, yes
+S=C(NCC)NCC, yes
+N(CC(C)O)(CC=C)N=O, yes
+NNC1=CC=CC=C1.[H]Cl, yes
+C=CC=C, yes
+NC(CCCN)(C(=O)O)C(F)F, no
+C1CN1, yes
+N(CC(C)=O)(CC=C)N=O, yes
+CC(CC1=CC=CC=C1)NN.[H]Cl, no
+CC(C)(C)O, yes
+CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C, yes
+O=CNNC=O, yes
+N(CC=C)(CCO)N=O, yes
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC, yes
+O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4, yes
+O=C(N(CCCCC)N=O)OCC, yes
+O=[C@](O[C@H](O[C@H](CO)[C@H]1O)[C@H](O)[C@H]1O)[C@@]5(C)[C@](CC3)([H])[C@](CCC5)(C)[C@@](CC4)([H])[C@@](C2)3C[C@]4(O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@]2=C, no
+CCCCCl, no
+OCCN.O=C(C1=C(C=CC(=C1)Cl)O)NC2=CC=C(C=C2Cl)[N+](=O)[O-], no
+N(N1CCCCC1C2=CC=CN=C2)=O, yes
+[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O, yes
+CC(=O)O[Hg]C1=CC=CC=C1, no
+OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-], no
+O=S([N-]C1=O)(OC(C)=C1)=O.[K+], no
+Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl, yes
+C1=C(C=CC=C1OCC2CO2)OCC3CO3, yes
+N(N)(CCCC)C=O, yes
+C=CC1=CC=CC=C1, yes
+OC1=CC=C(C=C1)C2=CC=CC=C2, no
+C(C1=CC=C(C=C1)O)(=O)OCCCC, no
+[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2, yes
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O, yes
+O=NN(CC(C)O)CC(C)O, yes
+N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O, yes
+C1C(C2=CC=CC=C2)O1, yes
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl, yes
+O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4, no
+O=NN(CC(=O)C)CC(=O)C, yes
+O=C1OC(=O)CC1, no
+O=C1OC2=C(C=CC=C2)CC1, yes
+N(N(CC(F)(F)F)CC(F)(F)F)=O, no
+CCCCOCCO, yes
+N(CCCCO)(CCCC)N=O, yes
+O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O, no
+OC1=CC(C2=NC(N(C(C)C)C3=C2C=CC(C)=C3)=O)=CC=C1, no
+CCCC1=CC2=C(C=C1)OCO2, yes
+O=NN(C)C2=NC1=CC=C(Cl)C=C1C(C3=CC=CC=C3)=[N+]([O-])C2, no
+OC1=C(C=C(C=C1C(C)(C)C)CO)C(C)(C)C, no
+S=C(N(CC)CC)SCC(=C)Cl, yes
+P, no
+O=NN(/C(=N\C#N)NCCSCC1=C(N=CN1)C)C, no
+C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl, no
+NC(=O)C1=C(C=CC=C1)C(=O)N, no
+C1(=C(C=CC(=C1)[C@H](CN[C@@H](CCC2=CC=CC=C2)C)O)O)C(N)=O.[H]Cl, no
+O=NN(CCCC)CCCC, yes
+CC(=C)CCl, yes
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Cu+2], no
+O=C1C2=C(C=CC=C2)C(=O)O1, no
+O=NN(CCO)CCO, yes
+C=C(Cl)C=C, no
+O=C(N(CCCC)N=O)N, yes
+N1=CC=CC2=CC=CC(=C12)O[Cu]OC3=CC=CC4=CC=CN=C34, no
+O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C, yes
+S=P(SCC(=O)NC)(OC)OC, no
+CCN(CC)N=O, yes
+CC(=O)NN, yes
+CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC, no
+CN(N=O)C, yes
+OC(=O)CCl, no
+OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C, yes
+O=C1OC2=C(C=CC=C2)C=C1, yes
+C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2, no
+ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N, no
+NN(CCCC)CCCC, yes
+COC1=CC(=C(C=C1)N)C, yes
+[O-]S(S(=O)[O-])(=O)=O.[K+].[K+], no
+OC(CN(C1=CC=C(N=N1)NN)C)C.Cl.Cl, no
+O=C/C=C/C1=CC=CC=C1, no
+O[As](O)(C)=O, no
+CC1CC(OC(O1)C)OC(=O)C, yes
+Cl.CCCCNN, yes
+O=S1(=O)CC=CC1, no
+c1(n(cnc1)C)C[C@@H]2[C@@H](C(=O)OC2)CC, no
+[Na+].[O-]C(=O)[C@@H](N)CC(O)=O, no
+CC1CC(OC(O1)C)OC(=O)C, no
+N(NCCCC)CCCC.Cl.Cl, yes
+O=NN(C1=CC=CC=C1)C2=CC=CC=C2, yes
+C\1=C/C(O[C@@H](C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]3O[C@](C[C@H](C[C@H]2O[C@H]/12)O)(C[C@@H]([C@H]3C(O)=O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)N)O)C)C)=O, no
+NC1=CC(=CC=C1OC)C, yes
+NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1, yes
+N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2, yes
+OC(=O)CCC(=O)OCC2(CCCC)C(=O)N(c1ccccc1)N(C2=O)c3ccccc3, no
+C1CNCCN1, no
+O=C(NC2=C(Cl)C=NC=C2Cl)C1=CC(OC3CCCC3)=C(OC)C=C1, yes
+C1(=CC(=CC=C1N)OC)OC.[H]Cl, no
+O=NN(CCC)CCC, yes
+CC(C)C(O)(C(C)O)C(=O)OC\C1=C\CN2CC[C@@H](OC(=O)C(\C)=C\C)[C@@H]12, yes
+C1CCNCC1, no
+[Na+].O=C([O-])[C@@H](N)CCC(O)=O, no
+CC(C)(C)c1cc(O)ccc1O, no
+[N+].C1(N(N=O)[O-])=CC=CC=C1, yes
+COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O, yes
+O=C3[C@@]2(C)CC[C@]1([H])[C@](CC[C@H](OS(=O)(O)=O)C4)(C)C4=CC[C@]([H])1[C@@]([H])2CC3, no
+CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3, yes
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2, yes
+C(CCC(=O)O)([O-])=O.[Na+], no
+[Ca+2].[N-2]C#N, no
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl, yes
+O=NN(CCCCCC1)CCCCCC1, yes
+ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC, no
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2, no
+NC(=O)NCCCC, no
+NC(=N)NC#N, no
+C1=CC=CC=C1C(O)C(N(C)N=O)C, yes
+S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2, no
+O=[N+]([O-])C3=CC=C(O3)/C=N/N1C(O[C@@H](CN2CCOCC2)C1)=O.Cl, yes
+C1(NS(=O)(=O)[O-])CCCCC1.[Na+], yes
+CN(CC)N=O, yes
+CCN(CC)C(=O)C1=CC=CC(C)=C1, no
+Cl.CC3CCCC(C)N3CCCC(O)(c1ccccc1)c2ccccn2, no
+O=C1CCCO1, no
+O=C(N(CC)N=O)OCC, yes
+[Cd+2].[O-]C(C)=O.[O-]C(C)=O, no
+N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2, no
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C, yes
+[Cl-].[Cd+2].[Cl-], yes
+C([C@@H]1[C@@H]8[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H](CO)O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@@H](CO)O[C@@H]([C@@H]([C@H]7O)O)O8)O)O)O, no
+O=NN1CCCCCCC1, yes
+O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC, yes
+[Cd+2].[Cl-].[Cl-].[H]O[H], no
+O=C1CCCCC1, no
+O(CC1(C)C)C1=O, yes
+C1=C2C(=CC=C1)C=CC=C2, yes
+O=C(C)NCCSP(=S)(OC)OC, no
+N(C([S-])=S)(CC)CC.[S-]C(N(CC)CC)=S.[Cd+2], no
+NC(=O)CC1=C2C(=CC=C1)C=CC=C2, no
+O=S(=O)([O-])[O-].[Cd+2], yes
+O=NN1CCCCCC1, yes
+N1=C(SNC2CCCCC2)SC3=C1C=CC=C3, no
+C1(NC(CN1N=O)=O)=O, yes
+OC(=O)CC1=C2C(=CC=C1)C=CC=C2, no
+C1(CCCCC1)N.[H]Cl, no
+O=P(H)(OC)OC, yes
+O=[C@]([C@@H]1C[C@@H](O)CN1N=O)O, no
+[Cd+2].[Cd+2].[Cd+2].[O-]S(=O)(=O)[O-].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.O.O.O.O.O.O.O.O, no
+C1(CCCCC1[N+]).O=S(=O)([O-])O, no
+N(N(CC(O)=O)CC(O)=O)=O, no
+O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13, no
+NC1=C2C(=CC=C1)C(=CC=C2)N, yes
+OC1=C(C=CC(=C1)/C=C/C(=O)O)O, yes
+P(=O)(OC)(OC)N1CCOCC1, yes
+N(CC(CO)O)(C)N=O, yes
+C1=C(CO)OC=C1, yes
+C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl, no
+C(O)(=O)[O-].[K+], yes
+O=C1C2=C(N=CN2C)N(C(=O)N1C)C, no
+ClCCN(CCCl)[P]1(=O)NCCCO1, yes
+C1(=CC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)C)C, yes
+CN(CCO)N=O, yes
+O=CCCCC=O, no
+C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2, no
+.[K+].[Cl-], no
+C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C, no
+N(N(CCCO)C)=O, yes
+NC(=S)NC1=C2C(=CC=C1)C=CC=C2, no
+CC(C)NCC(O)COc1ccc(cc1)NC(C)=O, no
+O=[As](O)(O)[O-].[Na+], no
+O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1, yes
+O=C(C1=CC=C(C=C1)C(=O)OC)OC, no
+CC(O)CN(C)N=O, yes
+[As]21O[As]3O[As](O1)O[As](O2)O3, no
+O=C(O)[C@H](CS)N.Cl, no
+CN(C)C(C)=O, no
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+[Na+].[As](=O)[O-], no
+C(C(C)O)(O[Ca]OC(C(C)O)=O)=O, no
+O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+], yes
+O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O, yes
+NC1=CC2=C(C=CC=C2)C=C1, yes
+O.O=C(Nc3cccc1c3O/C(=C\C1=O)C2=N\N\N=N2)c5ccc(OCCCCc4ccccc4)cc5.O=C(Nc3cccc1c3O/C(=C\C1=O)/C=2N\N=N/N=2)c5ccc(OCCCCc4ccccc4)cc5, no
+O=C(N)C1=C(N=CN1)/N=N/N(C)C, yes
+C1(=C2C(=CC=C1N)C=CC=C2)S(=O)(O)=O, no
+O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4, no
+OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO, no
+O=C(CN1C(=O)CCC1)NC2=C(C=CC=C2C)C, no
+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4, no
+O=C([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N)OC, no
+CC(OC(=O)OC1CCCCC1)OC(=O)c5cccc6nc(OCC)n(Cc2ccc(cc2)c3ccccc3C\4=N\N=N/N/4)c56, no
+[Ni], no
+O=C(CCC(=O)O)NN(C)C, yes
+OC(=O)C1=C(C=CC=C1)OC(=O)C, no
+C([O-])(C)=O.[O-]C(C)=O.[Ni+2], no
+O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N, yes
+OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C, no
+CN(C1=CC=CC=C1)N=O, yes
+O=C1CCCCCN1, no
+ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl, no
+C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1, no
+S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC, no
+OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC, yes
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, yes
+CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl, no
+CN(CCCCCCCCCCC)N=O, yes
+O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2], no
+C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5, no
+C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2, yes
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, yes
+O=NN1CCOCC1, yes
+NC(=O)C1=CC=CN=C1, no
+CC(C)NCC(O)COC1(=CC=C(C=C1)CC(=O)N).[H]Cl, no
+O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl, yes
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl, yes
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O, yes
+ClC1=NC(=NC(=N1)NC(C)C)NCC, yes
+C(NN)(N)=O.Cl, yes
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br, yes
+O=NN(CCC1)C(C1)C(=O)O, no
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1, no
+O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1, no
+NC(=O)NNC1=CC=CC=C1, yes
+O=NN(CCN1)CC1, yes
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl, no
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl, yes
+O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O, no
+CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl, yes
+NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12, yes
+OC(=O)C1=CC=CN=C1, no
+CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C, no
+O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3, yes
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N, yes
+O=C(C1=CC=CN=C1)NN, yes
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O, yes
+C12C3=C(C=CC=C3)NC1=CC=CC=2, yes
+N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl, no
+O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C, no
+O=NN1CCCCC1, yes
+C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O, no
+OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O, no
+CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3, yes
+O=NN1CCC[C@H]1[C@@](O)=O, no
+C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl, no
+OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O, yes
+[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O, yes
+Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C, no
+[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O, yes
+O=NN1CCCC1, yes
+O=S1(=O)CCCO1, yes
+OC(CC(C1)C)C(C1)C(C)C, no
+O=[N+]([O-])[O-].[Na+], no
+ClC(Cl)(Cl)Cl, yes
+CC1SC(SC(N1N=O)C)C, yes
+ClC1=NC(=NC(=N1)NC(C)C)NC(C)C, no
+N(C(=O)N)(N=O)CC(=O)O, yes
+O=NN1CCSCC1, yes
+O=C1CCO1, yes
+[O-][N+](C1=CC=CC(C2C(C(OC3CN(C(C5=CC=CC=C5)C4=CC=CC=C4)C3)=O)=C(NC(C)=C2C(OC(C)C)=O)N)=C1)=O, no
+BrC(C(=O)NC(=O)N)(CC)CC, no
+CC1=C(C=CC=C1)N=O, yes
+OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl, no
+SC1=NC2=C(C=CC=C2)S1, yes
+OC(=O)CN(CC(=O)O)CC(=O)O, yes
+[Na+].[N-]=[N+]=[N-], no
+CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C, no
+N#[N+][O-], no
+O=C(N(CCCC)CC)SCCC, no
+[S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2], no
+O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC, no
+C1(/N=N/C2=CC=CC=C2)=CC=CC=C1, yes
+N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O, yes
+C[N+](=NC)[O-], yes
+O=C1C[C@H](C\C=C1\C)C(C)=C, no
+O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1, no
+O=N[O-].[Na+], yes
+[N+](=N/CCC)(/CCC)[O-], yes
+OC1=C(C=CC=C1)O, yes
+CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O, yes
+S=C1NC=NC2=C1N=CN2, no
+O=[N+](C1=CC(=C(C=C1)OC)N)[O-], yes
+C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2, yes
+C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O, no
+O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-], yes
+CC(=O)NNC(=O)C, no
+COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3, no
+O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O, yes
+[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O, yes
+O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C, no
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, no
+CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, no
+N(N)(CC=C)CC=C, yes
+CC(=O)[O-].[O-]C(=O)C.[Ba+2], no
+N(NCC=C)CC=C.[H]Cl.[H]Cl, yes
+CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, no
+O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O, yes
+[Cl-].[Ba+2].[Cl-].O.O, no
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl, yes
+C=CCN(CC=C)N=O, yes
+C(C\C=C/CCCCCCCC)CCCCCC(=O)[O-].[Na+], no
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl, yes
+NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12, yes
+CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O, yes
+NC1C=CC2=C(N=1)NC3=CC=CC=C23, yes
+O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O, no
+C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+], no
+CC1=C(SSC1=S)C2=CN=CC=N2, no
+[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O, yes
+CC=O, yes
+O=CC1=CC=CC=C1, yes
+O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl, no
+NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O, yes
+N/1C(N(\C=C\1)C)=S, yes
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O, yes
+CC=NN(C)C=O, yes
+C1=CC=CC=C1, yes
+ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12, yes
+NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N, no
+NC(C(=O)O)CCSC, no
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O, yes
+ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O, yes
+NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C, no
+CC(=O)N, yes
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1, yes
+O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C, yes
+NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1, no
+C1(=CC=C(C=C1)O)NC(C)=O, yes
+C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl, yes
+O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O, no
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2, no
+C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5, yes
+C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+], no
+NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC, yes
+O=[N+](C1=CC(=C(C=C1)N)N)[O-], no
+O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], no
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+O=[N+](C1=CC(=C(C=C1)C)N)[O-], yes
+C1(=CC=CC=C1)C(=O)[O-].[Na+], no
+C1=COC2=C1C=CC=C2, yes
+ClCl, no
+O=C(C(=NOC(=O)NC)SC)N(C)C, no
+COC1=CC=C(C=C1)O, yes
+NC1=NC(=NC(=N1)N)C2=CC=CC=C2, no
+ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3, yes
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-], yes
+C1=CC=C(C(OC)C(=O)O)C=C1, no
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl, yes
+O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1, yes
+O=[N+](C1=CC=C(C=C1)N)[O-], no
+N(NC(C)=O)C1=CC=C(C=C1)CO, yes
+C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O, no
+O=C1OC(O)C(C(Cl)Cl)=C1Cl, yes
+N(NC(C)=O)C(C1=CC=NC=C1)=O, yes
+O=C1C=CC(=O)C=C1, yes
+COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, yes
+COC1=C(C=CC=C1)[N+](=O)[O-], yes
+O=C1C(C(=O)OC(=C1)C)C(=O)C, no
+N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4, no
+ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], no
+[O-]\[N+](C)=N/CC, yes
+O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-], no
+C1(NNC(C)=O)=CC=CC=C1, yes
+N1C2=C(C=CC=C2)N=N1, no
+CC(=C)CCl, yes
+O=C(N(CC(C)=O)N=O)NCCCl, yes
+N[C@@H](C\C1=C\N=C/N1)C(O)=O.Cl, no
+CBr, no
+O=[N+](C1=CC=CC=C1)[O-], yes
+ClC(C1=CC=CC=C1)(Cl)Cl, yes
+N(C(=O)N)(N=O)CC(C)=O, yes
+CC(OC)(C)C, yes
+O=[N+](C1=CC2=C(C=C1)NC=N2)[O-], yes
+O=C(C1=CC=CC=C1)NN, yes
+NN, yes
+NC(=O)OC, yes
+ClC1=C(C=CC=C1)[N+](=O)[O-], yes
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O, yes
+OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl, no
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+O=C(NN)OC, no
+O=[N+](C1=CC=C(C=C1)Cl)[O-], yes
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)N, yes
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+O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC, yes
+Cl.O=P1(OCC(C)(C)CO1)C\4=C(/C)NC(/C)=C(/C(=O)OCCN(Cc2ccccc2)c3ccccc3)C/4c5cccc(c5)[N+]([O-])=O.CCO, no
+NC1=C(C=CC(=C1)N)Cl, yes
+S=C(N1CCOCC1)SN1CCOCC1, yes
+NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O, yes
+[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O, yes
+O=[N+](CC)[O-], no
+CC(=O)OCC1=CC=CC=C1, yes
+NC1=C(C=CC(=C1)Cl)N, yes
+N1=C(SC2=C1C=CC=C2)SN3CCOCC3, no
+NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1, yes
+OCC1=CC=CC=C1, no
+Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O, no
+O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl, no
+O=C(O)Cc1ccc(cc1)NC(C)=O, no
+ClCC1=CC=CC=C1, yes
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-], yes
+ClC1=C(C=CC(=C1)N)C, no
+O=C(OC)C1=C(C)NC(C)=C(C(OCC(C)(C)CN(CC3=CC=CC=C3)C)=O)C1C2=CC([N+]([O-])=O)=CC=C2F.Cl, no
+[O-][N+](=O)c1ccc2c3ccccc3Cc2c1, yes
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-], yes
+NC1=CC(=CC=C1C)Cl, yes
+CN(N)C=O, yes
+O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-], yes
+C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl, yes
+C=CC=O, no
+C1(=C(C=CC(=C1)Cl)N)C.[H]Cl, yes
+O=C(C3)C(C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C2)=C2O[C@@H]3[C@@]1=CC(OC)=C(OC)C=C1, no
+[O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O, yes
+C=CC(OCC)OCC, no
+C(CCl)(F)(F)F, yes
+N(C1=CC=CC=C1)NC2=CC=CC=C2, yes
+C=C/C=N/O, no
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O, yes
+NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1, yes
+ClC(Cl)C(F)(F)F, yes
+O=C(C(=C)C)OC, no
+NC(=O)C=C, yes
+[Be+2].O=S(=O)([O-])[O-], no
+O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1, no
+CS(=O)(=O)OC, yes
+[O-][N+](C)=O, yes
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C, yes
+OC(=O)C=C, no
+OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C, no
+N=C(N(N=O)C)N[N+](=O)[O-], yes
+O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-], no
+ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1, yes
+C=CC#N, yes
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-], yes
+O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F, no
+OC1=CC=C(C=C1)O, yes
+C1=C(C=CC=C1)C2=CC=CC=C2, no
+O=C(C1=CC=CC=C1)CCl, no
+OC1=CC=C(C=C1)OCC2=CC=CC=C2, no
+OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2, yes
+ClCC(=O)C1=CC=C(NC(=O)C)C=C1, no
+O=[N+](CCC)[O-], no
+C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C, yes
+NC1=CC=C(C=C1)Cl, no
+CC([N+](=O)[O-])C, no
+NC(=O)CCCCC(=O)N, no
+OCC(CO)(CBr)CBr, yes
+C1(=CC=C(Cl)C=C1)N.[H]Cl, yes
+C(C1C=CC=CC=1)(=O)N(N=O)C, yes
+OC(=O)CC[N+](=O)[O-], no
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2, yes
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, yes
+C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C, no
+ClC1=CC=CC=C1C=C(C#N)C#N, no
+C1(=CC(=CC(=C1N)C)C)C.[H]Cl, yes
+CN(N=O)C(=O)NCCC[C@H](N)C(O)=O, yes
+O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-], yes
+CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC, no
+O=[N+](C1=CC2=CC=CN=C2C=C1)[O-], no
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC, yes
+CC(CCl)OC(C)CCl, yes
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC, yes
+O=[N+](C1=CC=CC2=CC=CN=C12)[O-], yes
+O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O, yes
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC, no
+N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O, yes
+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl, no
+CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C, yes
+O=C1N(CCC1)C, yes
+N1C(N(CC(C1=O)C)N=O)=O, no
+CC(C=NOC(=O)NC)(SC)C, no
+[O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)=O, no
+CNC1=NC=NC2=C1N=CN2, no
+O=NN1CCC(=O)NC1=O, yes
+O=C(N(CCO)N=O)NCC, yes
+O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-], yes
+O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1, no
+O=C(N(CCO)N=O)N, yes
+CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, no
+O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, no
+ClCOCCl, yes
+N(CC(CO)O)(CC(O)C)N=O, yes
+O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2], yes
+N(CC(CO)O)(CC(C)=O)N=O, yes
+O=C1C(NC(=O)N1)NC(=O)N, no
+CC(C/C=N/N(C=O)C)C, yes
+O=C(N(CCCO)N=O)N, yes
+CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl, no
+C=CCO, no
+C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O, yes
+OC1=C(C=CC(=C1)C)O, yes
+O=P(OCCCl)(OCCCl)OCCCl, yes
+C=CCCl, no
+OC1=CC=CC2=CC=CN=C12, no
+O=C(N(CCO)N=O)NCCCl, yes
+OC(C=C)C1=CC=C2OCOC2=C1, yes
+Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O, no
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br, yes
+C1CO1, yes
+C1(=C(C=CC(=C1)CCNC)OC(C(C)C)=O)OC(C(C)C)=O.[H]Cl, no
+O=C(N(CC(C)O)N=O)NCCCl, yes
+O=C(CC(C)C)OCC=C, yes
+S=C1NCCN1, yes
+C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1, yes
+ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N, yes
+N(CC(C)O)(CCO)N=O, yes
+NC(=O)N(CC=C)N=O, yes
+O=C1NCCN1, no
+FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1, yes
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O, yes
+[Na+].[Na+].S=C(NCCNC(=S)[S-])[S-], no
+CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl, no
+CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N, yes
+S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, no
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O, yes
+N(CC(=O)[O-])CC(=O)O.[Na+], no
+ClCCl, yes
+CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1, yes
+C=CCNN.HCl, yes
+C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C, no
+O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2, no
+CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC, yes
+OC(=O)CC1=CNC2=C1C=CC=C2, no
+O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+], no
+C12C(=C(C=CC=1NC(C)=O)S(=O)(=O)[O-])C=C(C(=C2O)/N=N/C3=C4C(=C(C=C3)/N=N\C5=CC=C(C=C5)S(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], no
+O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC, yes
+O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C, yes
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N, yes
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+C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl, yes
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+O=C(N(CC)N=O)NCCO, yes
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+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1, yes
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+O=C(O[C@H](CC)C(/C=C(C)/C=C/C4=O)CO[C@H](O[C@H](C)[C@H]2O)[C@H](OC)[C@@H]2OC)C[C@@H](O)[C@H](C)[C@H]([C@@H](CC=O)C[C@H]4C)O[C@H]1[C@H](O)[C@@H](N(C)C)[C@H](O[C@H](O[C@@H](C)[C@@H]3O)C[C@@]3(C)O)[C@@H](C)O1.OC(C)C(O)=O, no
+O=C(N(CC)N=O)NCC(=O)C, yes
+CNN, yes
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N, yes
+O=S(=O)(C1=C(C=CC=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+], no
+O=C1NC(=O)NC=C1, yes
+N#CN(CC)N=O, yes
+IC(I)I, no
+N(C)[N+].S(=O)(=O)([O-])O, yes
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N, yes
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+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1, yes
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+CN[N+](=O)[O-], yes
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+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1, yes
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+C(CCCN(N=O)C)(O)C1C=NC=CC=1, yes
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+O=C(C1=CC=CN=C1)CCCN(N=O)C, yes
+CC(=O)OC=C, yes
+[Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1, no
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+C=CBr, yes
+O.O.O.O.NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1)C\C2=C\N=C/N2, no
+O=[N+](C1=CN=C(S1)N)[O-], yes
+ClC(Cl)Br, yes
+O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O, yes
+NC(=O)OC=C, yes
+CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O, yes
+CCBr, yes
+S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC, no
+FC(C(OC(F)F)Cl)(F)F, no
+C=CCl, yes
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N, yes
+O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N, no
+O=C(NCO)C=C, yes
+C=CF, yes
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C, yes
+.[Cl-].[Fe+3].[Cl-].[Cl-], no
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+C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl, yes
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+O=C(C1=CC=NC=C1)NN, yes
+CC1=CC2=CC=CN=C2C=C1, no
+O=C(N1)N(C2OCCC2)C=C(F)C1=O, no
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+NC(=O)C1=CC=NC=C1, no
+CC1=CC=CC2=CC=CN=C12, no
+C=C(Cl)Cl, yes
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+OC(=O)C1=CC=NC=C1, no
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+COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2, yes
+NC1=CC=C(C=C1)C2=CC=CC=C2, yes
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+CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl, no
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+NC3=CC1=C(C=C3)OC2=C1C=CC=C2, yes
+O=C1N(C=C)CCC1, yes
+CN1CCN(CC1)/C2=N/C3=CC=CC=C3SC4C=CC(C)=CC2=4, no
+O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1, yes
+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=C(C=C5)N(C)C.[Na+], yes
+ClCCN[P]1(=O)OCCCN1CCCl, yes
+N1(C(=CN=C1C)[N+](=O)[O-])CCO, yes
+OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1, no
+O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O, no
+CC(=C)C=C, yes
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+C1(N=CNN=1)N, yes
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+NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl, yes
+NC1=CC=C(C=C1)C2=CC=C(C=C2)F, yes
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+Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C, no
+Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl, no
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+O=C(NC1=CC=CC(=C1)Cl)OC(C)C, no
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+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2, yes
+CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2, yes
+O=C1C(=CNC(=O)N1)F, yes
+O=C(NC1=CC=CC=C1)OC(C)C, no
+O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H], yes
+CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC, no
+O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl, no
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+O=[Mo](=O)=O, yes
+[N+].[O-], no
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+ClC(CCl)(Cl)Cl, yes
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+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O, no
+O=C1C(O)=COC(CO)=C1, yes
+ClC(C(Cl)Cl)Cl, yes
+C=O, yes
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C, no
+CC(=C)C#N, no
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+O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O, yes
+[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O, no
+O=C(O)COC1=C(C)C=C(Cl)C=C1, no
+OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C, yes
+O=C(N(CCCCC)N=O)N, yes
+CCC(C)=NO, yes
+C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1, no
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+O(C)c1cc(CC=C)ccc1OC, yes
+ClC1=CC(Cl)=C(/N=N/C(C(=O)NC2=C(C=C(C3=CC(C)=C(NC(=O)C(/N=N/C4=C(Cl)C=C(Cl)C=C4)C(=O)C)C=C3)C=C2)C)C(=O)C)C=C1, no
+CC1=NC=CN1, yes
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+Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23, no
+C/C=C/C1=CC=C(C=C1)OC, no
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O, yes
+[H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O, yes
+S=C(N(CC)CC)SSC(=S)N(CC)CC, no
+S=C([S-])NCCNC([S-])=S.[Zn+2], no
+O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2, no
+O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+], no
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl, no
+O=CNN, yes
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2], yes
+O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+], no
+C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl, yes
+S=C(S[Pb]SC(N(C)C)=S)N(C)C, no
+F/C(F)=C(\F)F, yes
+[N+](=O)([O-])c1ccccc1C, yes
+O=C(N(C)C)Cl, yes
+O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O, yes
+OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1, no
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+NC1=CC=CC=C1[H]Cl, yes
+C[N+](CCCCCCCCCCCC)(C)[O-], no
+C1=COC=C1, yes
+C1CCCO1, yes
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+O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O, yes
+CN(C=O)C, no
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+O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1, no
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+O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O, yes
+CN(C)N, yes
+OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O, yes
+C1=CC=CC=C1C(COC(N)=O)COC(N)=O, yes
+NC1=C(C=CC=C1)C(=O)O, no
+N(NC)C.[H]Cl.[H]Cl, 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
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+[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
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+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