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authorChristoph Helma <helma@in-silico.ch>2015-08-26 14:20:23 +0200
committerChristoph Helma <helma@in-silico.ch>2015-08-26 14:20:23 +0200
commitd542e9fe92567c54423f39904111bd5293236416 (patch)
tree68d04fe73e7012a2732a15703b25f5934c7e7dad
parentf8faf510b4574df1a00fa61a9f0a1681fc2f4857 (diff)
Parallel Crossvalidations
-rw-r--r--.gitignore1
-rw-r--r--lazar.gemspec3
-rw-r--r--lib/crossvalidation.rb81
-rw-r--r--lib/dataset.rb18
-rw-r--r--lib/experiment.rb4
-rw-r--r--lib/lazar.rb2
-rw-r--r--lib/opentox.rb1
-rw-r--r--lib/validation.rb5
-rw-r--r--test/data/LOAEL_log_mg_corrected_smiles.csv1134
-rw-r--r--test/data/LOAEL_log_mmol_corrected_smiles.csv1132
-rw-r--r--test/data/LOAEL_mmol_corrected_smiles.csv568
-rw-r--r--test/experiment.rb6
12 files changed, 1769 insertions, 1186 deletions
diff --git a/.gitignore b/.gitignore
index 901e399..4974b27 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,6 +1,7 @@
last-utils
libfminer
openbabel
+fminer_debug.txt
test/fminer_debug.txt
Gemfile.lock
*.gem
diff --git a/lazar.gemspec b/lazar.gemspec
index addb60d..8e06aa1 100644
--- a/lazar.gemspec
+++ b/lazar.gemspec
@@ -23,6 +23,9 @@ Gem::Specification.new do |s|
s.add_runtime_dependency "rest-client"
s.add_runtime_dependency 'nokogiri'
s.add_runtime_dependency 'rserve-client'
+ #s.add_runtime_dependency 'celluloid'
+ s.add_runtime_dependency 'forkoff'
+ #s.add_runtime_dependency 'parallel'
s.add_runtime_dependency "mongoid", '~> 5.0beta'
end
diff --git a/lib/crossvalidation.rb b/lib/crossvalidation.rb
index 4407aeb..58a9664 100644
--- a/lib/crossvalidation.rb
+++ b/lib/crossvalidation.rb
@@ -6,13 +6,16 @@ module OpenTox
field :folds, type: Integer
field :nr_instances, type: Integer
field :nr_unpredicted, type: Integer
- field :predictions, type: Array
+ field :predictions, type: Array, default: []
field :finished_at, type: Time
- #belongs_to :prediction
def time
finished_at - created_at
end
+
+ def validations
+ validation_ids.collect{|vid| Validation.find vid}
+ end
end
class ClassificationCrossValidation < CrossValidation
@@ -45,7 +48,7 @@ module OpenTox
t = Time.now
$logger.debug "Fold #{fold_nr}"
validation = validation_class.create(model, fold[0], fold[1])
- validation_ids << validation.id
+ #validation_ids << validation.id
nr_instances += validation.nr_instances
nr_unpredicted += validation.nr_unpredicted
predictions += validation.predictions
@@ -74,7 +77,7 @@ module OpenTox
name: model.name,
model_id: model.id,
folds: n,
- validation_ids: validation_ids,
+ #validation_ids: validation_ids,
nr_instances: nr_instances,
nr_unpredicted: nr_unpredicted,
accept_values: accept_values,
@@ -103,29 +106,33 @@ module OpenTox
field :weighted_rmse, type: Float
field :weighted_mae, type: Float
field :weighted_mae, type: Float
+ field :r_squared, type: Float
field :correlation_plot_id, type: BSON::ObjectId
def self.create model, n=10
cv = self.new
cv.save # set created_at
- validation_ids = []
+ #validation_ids = []
nr_instances = 0
nr_unpredicted = 0
predictions = []
validation_class = Object.const_get(self.to_s.sub(/Cross/,''))
fold_nr = 1
training_dataset = Dataset.find model.training_dataset_id
- training_dataset.folds(n).each do |fold|
- t = Time.now
- $logger.debug "Predicting fold #{fold_nr}"
-
- validation = validation_class.create(model, fold[0], fold[1])
- validation_ids << validation.id
+ training_dataset.folds(n).each_with_index do |fold,fold_nr|
+ fork do # parallel execution of validations
+ $logger.debug "Dataset #{training_dataset.name}: Fold #{fold_nr} started"
+ t = Time.now
+ validation = validation_class.create(model, fold[0], fold[1],cv)
+ $logger.debug "Dataset #{training_dataset.name}, Fold #{fold_nr}: #{Time.now-t} seconds"
+ end
+ end
+ Process.waitall
+ cv.validation_ids = Validation.where(:crossvalidation_id => cv.id).distinct(:_id)
+ cv.validations.each do |validation|
nr_instances += validation.nr_instances
nr_unpredicted += validation.nr_unpredicted
predictions += validation.predictions
- $logger.debug "Fold #{fold_nr}: #{Time.now-t} seconds"
- fold_nr +=1
end
rmse = 0
weighted_rmse = 0
@@ -135,9 +142,8 @@ module OpenTox
weighted_mae = 0
rae = 0
weighted_rae = 0
- n = 0
confidence_sum = 0
- nil_activities = []
+ #nil_activities = []
predictions.each do |pred|
compound_id,activity,prediction,confidence = pred
if activity and prediction
@@ -146,34 +152,29 @@ module OpenTox
weighted_rmse += confidence*error**2
mae += error.abs
weighted_mae += confidence*error.abs
- n += 1
confidence_sum += confidence
+ cv.predictions << pred
else
# TODO: create warnings
+ cv.warnings << "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{training_dataset.id}."
$logger.debug "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{training_dataset.id}."
- nil_activities << pred
+ #nil_activities << pred
end
end
- predictions -= nil_activities
- x = predictions.collect{|p| p[1]}
- y = predictions.collect{|p| p[2]}
- R.assign "Measurement", x
- R.assign "Prediction", y
- R.eval "corr <- lm(-log(Measurement) ~ -log(Prediction))"
- s = R.eval "summary <- summary(corr)"
- p R.eval("summary$r.squared").to_ruby
- #p s.to_ruby
- #p s.to_ruby.first
- s.to_ruby.each_with_index do |l,i|
- #p i
- #p l
- end
- mae = mae/n
+ #predictions -= nil_activities
+ x = cv.predictions.collect{|p| p[1]}
+ y = cv.predictions.collect{|p| p[2]}
+ R.assign "measurement", x
+ R.assign "prediction", y
+ R.eval "r <- cor(-log(measurement),-log(prediction))"
+ r = R.eval("r").to_ruby
+
+ mae = mae/cv.predictions.size
weighted_mae = weighted_mae/confidence_sum
- rmse = Math.sqrt(rmse/n)
+ rmse = Math.sqrt(rmse/cv.predictions.size)
weighted_rmse = Math.sqrt(weighted_rmse/confidence_sum)
# TODO check!!
- predictions.sort! do |a,b|
+ cv.predictions.sort! do |a,b|
relative_error_a = (a[1]-a[2]).abs/a[1].to_f
relative_error_a = 1/relative_error_a if relative_error_a < 1
relative_error_b = (b[1]-b[2]).abs/b[1].to_f
@@ -184,14 +185,15 @@ module OpenTox
name: model.name,
model_id: model.id,
folds: n,
- validation_ids: validation_ids,
+ #validation_ids: validation_ids,
nr_instances: nr_instances,
nr_unpredicted: nr_unpredicted,
- predictions: predictions,#.sort{|a,b| [(b[1]-b[2]).abs/b[1].to_f,b[3]] <=> [(a[1]-a[2]).abs/a[1].to_f,a[3]]},
+ #predictions: predictions,#.sort{|a,b| [(b[1]-b[2]).abs/b[1].to_f,b[3]] <=> [(a[1]-a[2]).abs/a[1].to_f,a[3]]},
mae: mae,
rmse: rmse,
weighted_mae: weighted_mae,
- weighted_rmse: weighted_rmse
+ weighted_rmse: weighted_rmse,
+ r_squared: r**2
)
cv.save
cv
@@ -239,19 +241,20 @@ module OpenTox
#R.eval "error <- log(Measurement)-log(Prediction)"
#R.eval "rmse <- sqrt(mean(error^2, na.rm=T))"
#R.eval "mae <- mean(abs(error), na.rm=T)"
- R.eval "r <- cor(-log(prediction),-log(measurement))"
+ #R.eval "r <- cor(-log(prediction),-log(measurement))"
R.eval "svg(filename='#{tmpfile}')"
R.eval "all = c(-log(measurement),-log(prediction))"
R.eval "range = c(min(all), max(all))"
R.eval "image = qplot(-log(prediction),-log(measurement),main='#{self.name}',asp=1,xlim=range, ylim=range)"
R.eval "image = image + geom_abline(intercept=0, slope=1) + stat_smooth(method='lm', se=FALSE)"
- R.eval "text = textGrob(paste('RMSE: ', '#{rmse.round(2)},','MAE:','#{mae.round(2)},','r^2: ',round(r^2,2),'\n\n','#{attributes}'),just=c('left','top'),check.overlap = T)"
+ R.eval "text = textGrob(paste('RMSE: ', '#{rmse.round(2)},','MAE:','#{mae.round(2)},','r^2: ','#{r_squared.round(2)}','\n\n','#{attributes}'),just=c('left','top'),check.overlap = T)"
R.eval "grid.arrange(image, text, ncol=2)"
R.eval "dev.off()"
file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_correlation_plot.svg")
plot_id = $gridfs.insert_one(file)
update(:correlation_plot_id => plot_id)
end
+ p correlation_plot_id
$gridfs.find_one(_id: correlation_plot_id).data
end
end
diff --git a/lib/dataset.rb b/lib/dataset.rb
index b3f5392..979753c 100644
--- a/lib/dataset.rb
+++ b/lib/dataset.rb
@@ -12,7 +12,6 @@ module OpenTox
field :compound_ids, type: Array, default: []
field :data_entries_id, type: BSON::ObjectId#, default: []
field :source, type: String
- field :warnings, type: Array, default: []
# Save all data including data_entries
# Should be used instead of save
@@ -21,7 +20,6 @@ module OpenTox
file = Mongo::Grid::File.new(dump, :filename => "#{self.id.to_s}.data_entries")
entries_id = $gridfs.insert_one(file)
update(:data_entries_id => entries_id)
- #save
end
# Readers
@@ -50,7 +48,7 @@ module OpenTox
bad_request_error "Data entries (#{data_entries_id}) are not a 2D-Array" unless @data_entries.is_a? Array and @data_entries.first.is_a? Array
bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries.size} rows, but dataset (#{id}) has #{compound_ids.size} compounds" unless @data_entries.size == compound_ids.size
bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries.first.size} columns, but dataset (#{id}) has #{feature_ids.size} features" unless @data_entries.first.size == feature_ids.size
- $logger.debug "Retrieving data: #{Time.now-t}"
+ #$logger.debug "Retrieving data: #{Time.now-t}"
end
end
@data_entries
@@ -149,11 +147,17 @@ module OpenTox
# Create a dataset from CSV file
# TODO: document structure
def self.from_csv_file file, source=nil, bioassay=true
- $logger.debug "Parsing #{file}."
source ||= file
- table = CSV.read file, :skip_blanks => true
- dataset = self.new(:source => source, :name => File.basename(file,".*"))
- dataset.parse_table table, bioassay
+ name = File.basename(file,".*")
+ dataset = self.find_by(:source => source, :name => name)
+ if dataset
+ $logger.debug "#{file} already in database."
+ else
+ $logger.debug "Parsing #{file}."
+ table = CSV.read file, :skip_blanks => true
+ dataset = self.new(:source => source, :name => name)
+ dataset.parse_table table, bioassay
+ end
dataset
end
diff --git a/lib/experiment.rb b/lib/experiment.rb
index b3ed174..191e76e 100644
--- a/lib/experiment.rb
+++ b/lib/experiment.rb
@@ -54,12 +54,12 @@ module OpenTox
end
def report
+ # TODO create ggplot2 report
crossvalidation_ids.each do |id|
cv = CrossValidation.find(id)
- file = "/tmp/#{cv.name}.svg"
+ file = "/tmp/#{id}.svg"
File.open(file,"w+"){|f| f.puts cv.correlation_plot}
`inkview '#{file}'`
- #p Crossvalidation.find(id).correlation_plot
end
end
diff --git a/lib/lazar.rb b/lib/lazar.rb
index 5903556..decbe69 100644
--- a/lib/lazar.rb
+++ b/lib/lazar.rb
@@ -9,12 +9,12 @@ require 'rserve'
require "nokogiri"
require "base64"
-
# Mongo setup
# TODO retrieve correct environment from Rack/Sinatra
ENV["MONGOID_ENV"] ||= "development"
# TODO remove config files, change default via ENV or directly in Mongoid class
Mongoid.load!("#{File.expand_path(File.join(File.dirname(__FILE__),'..','mongoid.yml'))}")
+Mongoid.raise_not_found_error = false # return nil if no document is found
$mongo = Mongoid.default_client
$gridfs = $mongo.database.fs
diff --git a/lib/opentox.rb b/lib/opentox.rb
index 53b34e9..875487c 100644
--- a/lib/opentox.rb
+++ b/lib/opentox.rb
@@ -13,6 +13,7 @@ module OpenTox
include Mongoid::Timestamps
store_in collection: klass.downcase.pluralize
field :name, type: String
+ field :warnings, type: Array, default: []
end
OpenTox.const_set klass,c
diff --git a/lib/validation.rb b/lib/validation.rb
index bcbe49a..445f897 100644
--- a/lib/validation.rb
+++ b/lib/validation.rb
@@ -1,8 +1,10 @@
module OpenTox
class Validation
+ #include Celluloid
field :prediction_dataset_id, type: BSON::ObjectId
+ field :crossvalidation_id, type: BSON::ObjectId
field :test_dataset_id, type: BSON::ObjectId
field :nr_instances, type: Integer
field :nr_unpredicted, type: Integer
@@ -81,7 +83,7 @@ module OpenTox
end
class RegressionValidation < Validation
- def self.create model, training_set, test_set
+ def self.create model, training_set, test_set, crossvalidation=nil
validation_model = Model::LazarRegression.create training_set
test_set_without_activities = Dataset.new(:compound_ids => test_set.compound_ids) # just to be sure that activities cannot be used
@@ -106,6 +108,7 @@ module OpenTox
:nr_unpredicted => nr_unpredicted,
:predictions => predictions.sort{|a,b| b[3] <=> a[3]} # sort according to confidence
)
+ validation.crossvalidation_id = crossvalidation.id if crossvalidation
validation.save
validation
end
diff --git a/test/data/LOAEL_log_mg_corrected_smiles.csv b/test/data/LOAEL_log_mg_corrected_smiles.csv
index e7dde1f..22e6824 100644
--- a/test/data/LOAEL_log_mg_corrected_smiles.csv
+++ b/test/data/LOAEL_log_mg_corrected_smiles.csv
@@ -1,568 +1,568 @@
SMILES,LOAEL_log_mg_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+]',3.57275546515422
-'O1C(=O)C(O)=C(O)C1C(O)CO',3.48444220764241
-'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.69897000433602
-'c(cccc1)(c1)C(C)C',2.66464197555613
-'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.77815125038364
-'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',3.64689362416774
-'O=C(OC(OC(OC1C)C)C1)C',2.09691001300806
-'Oc(c(ccc1)C)c1C',0.778151250383644
-'Oc(ccc(c1C)C)c1',1.14612803567824
-'O=C(OCC)C=C',2.39445168082622
-'c(cccc1)(c1)CC',2.61066016308988
-'OCCO',2.39794000867204
-'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',3.39794000867204
-'O=C',1.91381385238372
-'O=C(O)C=CC(=O)O',3.03382569395331
-'OCC(O)CO',3.83777776955373
-'O=C(OC)c(ccc(O)c1)c1',3.17609125905568
-'O=C(OCCC)c(ccc(O)c1)c1',3.17609125905568
-'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.69897000433602
-'OC(C(CCC1C)C(C)C)C1',2.77305469336426
-'O=C(O)C(=C)C',2.39445168082622
-'O=C(OC)c(c(O)ccc1)c1',2.55630250076729
-'Oc(cccc1)c1',2.53655844257153
-'O=C(OCCC)c(cc(O)c(O)c1O)c1',2.93651374247889
-'OCC(O)C1C(O)=C(O)C(=O)O1',3.19145101446490
-'c(cccc1)(c1)C=C',1.32221929473392
-'O=Cc(occ1)c1',1.77815125038364
-'NCCNc1cccc2ccccc12',1.89762709129044
-'CN(C)(C)CCCl',2.43933269383026
-'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',3.19865708695442
-'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',1.50514997831991
-'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',0.939519252618618
-'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',3.32221929473392
-'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',2.35983548233989
-'Cc1cccc(CC)c1N(C(=O)CCl)COCC',1.69897000433602
-'C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+]',2.25527250510331
-'CCc1cccc(CC)c1N(COC)C(=O)CCl',1.17609125905568
-'O=C(Nc(ccc(OCC)c1N)c1)C',3.07371835034612
-'Oc(ccc(N)c1)c1',2.83632411570675
-'CC(N)CC(=CC=C1)C=C1',0.698970004336019
-'O(c(ccc(c1)C=CC)c1)C',2.53655844257153
-'COc1ccc(N)cc1',2.67577834167409
-'O=C(O)c(c(N)ccc1)c1',3.43949059038968
-'Clc2cccc(c2)c1ccccc1',0.602059991327962
-'O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O',2.16731733474818
-'n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3',0.568201724066995
-'COC(=O)NS(=O)(=O)c1ccc(N)cc1',2.25527250510331
-'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',-0.443697499232713
-'CNC(=O)Oc1ccccc1OC(C)C',1.69897000433602
-'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2',1.39794000867204
-'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',2.85733249643127
-'c(c(cccc1)c1)(cccc2)c2',2.39794000867204
-'BrC(Cl)Cl',2.11394335230684
-'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',1.07918124604762
-'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',1.19312459835446
-'CC1=C(SCCO1)C(=O)Nc2ccccc2',1.47712125471966
-'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',-0.568636235841013
-'O=C(O)CCl',1.47712125471966
-'ClC(=CC=C1N)C=C1',0.778151250383644
-'CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2',0.954242509439325
-'n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl',1.39794000867204
-'OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO',2.8668778143375
-'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',-0.0969100130080564
-'CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C',0.602059991327962
-'C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O',3.20411998265593
-'n1c(N)nc(N)nc1NC2CC2',1.17609125905568
-'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',2.69897000433602
-'O=C(O)C(Cl)(Cl)C',1.44978684698577
-'Nc1cc(N)c(O)cc1',1.39794000867204
-'FC(F)(Cl)Cl',2.17609125905568
-'ClCCl',1.69897000433602
-'O=P(OC)(OC)OC=C(Cl)Cl',0.361727836017593
-'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',1.30102999566398
-'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',-1.30102999566398
-'CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3',2.09691001300806
-'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',0.903089986991944
-'CC1=C(C)S(=O)(=O)CCS1(=O)=O',1
-'O=C(NC)CSP(OC)(OC)=S',-0.602059991327962
-'COc1ccc(N)c(OC)c1',2.44090908206522
-'COP(=O)OC',2
-'CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1',1.53147891704226
-'CN(C)C(=O)C(c1ccccc1)c2ccccc2',1.47712125471966
-'N(c(cccc1)c1)c(cccc2)c2',1.49136169383427
-'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',-0.236572006437063
-'CCOP(=S)(OCC)SCCSCC',-1
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+CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,-0.346787486224656
+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.204119982655925
+CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,0.301029995663981
+COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.954242509439325
+CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,0.602059991327962
+CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,0.113943352306837
+O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.77815125038364
+CC1=CC(=CC(=C1SC)C)OC(=O)NC,0.968482948553935
+CNC(=O)ON=C(C)SC,1.30102999566398
+CCCOC(=O)NCCCN(C)C,2.83250891270624
+COC(=O)NC1=NC2=CC=CC=C2N1,1.8750612633917
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+CNC(=O)CCSCCSP(=O)(OC)OC,-0.267606240177031
+N(C(=S)SSC(N(C)C)=S)(C)C,1.07918124604762
+C1=NNC(=N1)N,0.698970004336019
+CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.80617997398389
+C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,-0.522878745280338
+O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.845098040014257
+N(C(=S)NC1)C1,0.0969100130080564
+C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.39794000867204
+CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1.30102999566398
+C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,2.06069784035361
+CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,3.7160033436348
+CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,1
+CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,1.69897000433602
+C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.17609125905568
+CC1=NC=C(N1C)[N+](=O)[O-],1.17609125905568
+CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,1.41497334797082
+CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0
+COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,1.60205999132796
+CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,2.60205999132796
+COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.301029995663981
+CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,2.17609125905568
+C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,1.47712125471966
+CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.845098040014257
+C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.36172783601759
+CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.397940008672038
+COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.346787486224656
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.903089986991944
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.602059991327962
+CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,1.22010808804006
+C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.38021124171161
+c(cccc1)(c1)C=C,2.60205999132796
diff --git a/test/data/LOAEL_log_mmol_corrected_smiles.csv b/test/data/LOAEL_log_mmol_corrected_smiles.csv
index 237830e..6b85e0f 100644
--- a/test/data/LOAEL_log_mmol_corrected_smiles.csv
+++ b/test/data/LOAEL_log_mmol_corrected_smiles.csv
@@ -1,568 +1,568 @@
SMILES,LOAEL_log_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+]',2.12309380508316
-'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832
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-'c(cccc1)(c1)C(C)C',2.41523206875268
-'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.66642980233607
-'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',1.69992305435084
-'O=C(OC(OC(OC1C)C)C1)C',3.14412407646651
-'Oc(c(ccc1)C)c1C',4.30879341594785
-'Oc(ccc(c1C)C)c1',3.94081663065326
-'O=C(OCC)C=C',2.60605102798022
-'c(cccc1)(c1)CC',2.41532120099855
-'OCCO',2.39492662325430
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-'O=C',2.56368333860036
-'O=C(O)C=CC(=O)O',2.03090237239810
-'OCC(O)CO',1.12645271808123
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-'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907
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-'OC(C(CCC1C)C(C)C)C1',2.42080757876423
-'O=C(O)C(=C)C',2.54049719303574
-'O=C(OC)c(c(O)ccc1)c1',2.62596180611118
-'Oc(cccc1)c1',2.43708305310291
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-'c(cccc1)(c1)C=C',3.69543631002744
-'O=Cc(occ1)c1',3.20450009536782
-'NCCNc1cccc2ccccc12',3.37247609215110
-'CN(C)(C)CCCl',2.64921593816204
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diff --git a/test/data/LOAEL_mmol_corrected_smiles.csv b/test/data/LOAEL_mmol_corrected_smiles.csv
new file mode 100644
index 0000000..c6d858b
--- /dev/null
+++ b/test/data/LOAEL_mmol_corrected_smiles.csv
@@ -0,0 +1,568 @@
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+CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,5.8364575374860975e-05
+C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],0.001159340984210937
+c(cccc1)(c1)C=C,0.003840646949297277
diff --git a/test/experiment.rb b/test/experiment.rb
index eae7fa0..17a0fae 100644
--- a/test/experiment.rb
+++ b/test/experiment.rb
@@ -6,7 +6,7 @@ class ExperimentTest < MiniTest::Test
datasets = [
"EPAFHM.csv",
"FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv",
- "LOAEL_log_mmol_corrected_smiles.csv"
+ "LOAEL_mmol_corrected_smiles.csv"
]
model_algorithms = ["OpenTox::Model::LazarRegression"]
neighbor_algorithms = ["OpenTox::Algorithm::Neighbor.fingerprint_similarity"]
@@ -21,10 +21,10 @@ class ExperimentTest < MiniTest::Test
:prediction_algorithms => prediction_algorithms,
)
experiment.run
+ experiment = Experiment.find "55dda70d2b72ed6ea9000188"
=begin
- experiment = Experiment.find "55dc58b32b72ed14a8000008"
-=end
p experiment.id
+=end
experiment.report
refute_empty experiment.crossvalidation_ids
end