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authorrautenberg <rautenberg@in-silico.ch>2012-03-13 15:45:11 +0100
committerrautenberg <rautenberg@in-silico.ch>2012-03-13 15:45:11 +0100
commited3793243057f14fbe94a2eaed11cc07bcce0949 (patch)
treec31d0bdbd048ab7525c8a6911d470388dcffb761
parent2ace4b04bb655328fc8cd512b9a45edd9999fbf8 (diff)
parentc5eb2319eaedfb289d02efea43019008500e7511 (diff)
Merge branch 'release/v3.1.0'v3.1.0
-rw-r--r--5x_cv/5x_crossvalidation.rb58
-rw-r--r--5x_cv/check_datasets_inchi_equality.rb98
-rwxr-xr-x5x_cv/comparealgs_dv.sh14
-rw-r--r--5x_cv/dataset_config13
-rw-r--r--5x_cv/exceptions_config.yaml6
-rw-r--r--5x_cv/factors_config1
-rw-r--r--5x_cv/get_csv_versions.rb3
-rw-r--r--5x_cv/get_csv_versions.sh20
-rw-r--r--5x_cv/lib/cv_am.rb161
-rwxr-xr-x5x_cv/wrapper5cv.sh38
-rw-r--r--Rakefile2
-rw-r--r--algorithm.rb52
-rw-r--r--all.rb1
-rw-r--r--cv/data/csv/FHM.csv536
-rw-r--r--cv/data/csv/FHM_constitutional.csv568
-rw-r--r--cv/data/csv/FHM_electronic_cpsa.csv568
-rw-r--r--cv/data/csv/FHM_topological.csv536
-rw-r--r--cv/data/csv/LOAEL.csv568
-rw-r--r--cv/data/csv/LOAEL_constitutional.csv440
-rw-r--r--cv/data/csv/LOAEL_electronic_cpsa.csv440
-rw-r--r--cv/data/csv/LOAEL_topological.csv440
-rw-r--r--cv/data/csv/MDD.csv1197
-rw-r--r--cv/data/csv/MDD_constitutional.csv1196
-rw-r--r--cv/data/csv/MDD_electronic_cpsa.csv1196
-rw-r--r--cv/data/csv/MDD_topological.csv1196
-rw-r--r--cv/data/csv/MOU.csv403
-rw-r--r--cv/data/csv/MOU_constitutional.csv402
-rw-r--r--cv/data/csv/MOU_electronic_cpsa.csv402
-rw-r--r--cv/data/csv/MOU_test.csv41
-rw-r--r--cv/data/csv/MOU_topological.csv402
-rw-r--r--cv/data/csv/MOU_training.csv362
-rw-r--r--cv/data/csv/RAT.csv512
-rw-r--r--cv/data/csv/RAT_constitutional.csv512
-rw-r--r--cv/data/csv/RAT_electronic_cpsa.csv512
-rw-r--r--cv/data/csv/RAT_test.csv52
-rw-r--r--cv/data/csv/RAT_topological.csv512
-rw-r--r--cv/data/csv/RAT_training.csv461
-rw-r--r--cv/data/datasets.yaml44
-rw-r--r--cv/data/sources/Bercu_CPDB_9March2010_mouseTD50_mgkg_pTD50.xlsbin0 -> 109568 bytes
-rw-r--r--cv/data/sources/Bercu_CPDB_9March2010_ratTD50_mgkg_pTD50.xlsbin0 -> 131584 bytes
-rw-r--r--cv/data/sources/CPDBAS_v5d_1547_20Nov2008_nostructures.xlsbin0 -> 1480704 bytes
-rw-r--r--cv/data/sources/Data_sources.txt16
-rw-r--r--cv/data/sources/EPAFHM_v4b_617_15Feb2008_nostructures.xlsbin0 -> 428544 bytes
-rw-r--r--cv/data/sources/FDAMDD_v3b_1216_15Feb2008_nostructures.xlsbin0 -> 1021440 bytes
-rw-r--r--cv/data/utils/check_datasets_inchi_equality.rb98
-rw-r--r--cv/data/utils/create_selected_feature_ds.rb47
-rwxr-xr-xcv/data/utils/get_csv.sh20
-rw-r--r--cv/data/utils/get_csv_versions.rb3
-rw-r--r--cv/scripts/CV_ds_pctype_algo_rseed.rb58
-rw-r--r--cv/scripts/factors_config17
-rwxr-xr-xcv/scripts/wrapper_pc_cv.sh45
-rw-r--r--data/EPAFHM-constitutional.csv581
-rw-r--r--dataset.rb81
-rw-r--r--fminer.rb34
-rw-r--r--lazar.rb249
-rw-r--r--r-util.rb222
-rw-r--r--test-util.rb36
-rw-r--r--toxcreate.rb198
-rw-r--r--transform.rb243
-rw-r--r--validation.rb68
60 files changed, 15539 insertions, 442 deletions
diff --git a/5x_cv/5x_crossvalidation.rb b/5x_cv/5x_crossvalidation.rb
new file mode 100644
index 0000000..bdde2dc
--- /dev/null
+++ b/5x_cv/5x_crossvalidation.rb
@@ -0,0 +1,58 @@
+# Do a five times 10-fold crossvalidation
+# # Author: Andreas Maunz, David Vorgrimmler
+# # @params: CSV-File, Method (LAST, BBRC), Minimum Frequency
+
+require 'rubygems'
+require 'opentox-ruby'
+require 'lib/cv_am.rb'
+
+subjectid = nil
+
+if ARGV.size != 1
+ puts
+ puts "Error! Arguments: <algorithm_params> in the form p1=v1;p2=v2;...;pn=vn"
+ exit 1
+end
+
+# Arguments for lib/cv.rb: file_or_dataset_uri feature_generation min_frequency min_chisq_significance backbone stratified random_seed prediction_algorithm local_svm_kernel nr_hits conf_stdev
+position_mapper={
+ "dataset_uri" => 0,
+ "feature_generation_uri" => 1,
+ "min_frequency" => 2,
+ "min_chisq_significance" => 3,
+ "backbone" => 4,
+ "stratified" => 5,
+ "random_seed" => 6,
+ "prediction_algorithm" => 7,
+ "local_svm_kernel" => 8,
+ "nr_hits" => 9,
+ "conf_stdev" => 10
+}
+
+param_str=$ARGV[0]
+puts param_str
+params = Array.new(position_mapper.size,"")
+param_str.split(";").each { |param|
+ k,v = param.split("=")
+ params[position_mapper[k]] = v
+}
+params[5]="false" # stratified
+
+exception_config = YAML.load_file("exceptions_config.yaml")
+if ! exception_config[params[0]].nil?
+ exception_config[params[0]].each { |k,v|
+ puts "Setting exception: #{k} => #{v}"
+ params[position_mapper[k]] = v
+ }
+end
+
+for i in 1..5
+ begin
+ puts
+ puts "Round #{i.to_s}."
+ params[6]=i # random seed
+ cv(params)
+ rescue Exception => e
+ puts "Error in 5xCV: #{e.message}: #{e.backtrace}"
+ end
+end
diff --git a/5x_cv/check_datasets_inchi_equality.rb b/5x_cv/check_datasets_inchi_equality.rb
new file mode 100644
index 0000000..7d38e96
--- /dev/null
+++ b/5x_cv/check_datasets_inchi_equality.rb
@@ -0,0 +1,98 @@
+require 'rubygems'
+require 'opentox-ruby'
+require 'yaml'
+
+@subjectid = nil
+
+
+
+def check_ds(t_ds_uri, f_ds_uri)
+ puts t_ds_uri
+ puts f_ds_uri
+
+ regression_training_dataset = OpenTox::Dataset.find(t_ds_uri, @subjectid)#3963;1572;
+ regression_feature_dataset = OpenTox::Dataset.find(f_ds_uri, @subjectid)#3971;3946;
+
+ train_ds = regression_training_dataset.data_entries.keys
+ train_cmds = regression_training_dataset.compounds
+ feature_ds = regression_feature_dataset.data_entries.keys
+ feature_cmds = regression_feature_dataset.compounds
+
+ puts "----- Check activity inchi -----"
+ match=0
+ mismatch=0
+ train_ds.each { |i|
+ if feature_ds.include?(i)
+ match = match + 1
+ else
+ mismatch = mismatch + 1
+ end
+ }
+ if mismatch > 0
+ puts "NOT all training compounds represented in feature dataset!!!" unless mismatch > 0
+ puts "match: #{match}; and mismatch: !!!!!#{mismatch}!!!!!"
+ else
+ puts "All training compounds represented in feature dataset." unless mismatch > 0
+ puts "match: #{match}; mismatch: #{mismatch}"
+ puts "OK!!!"
+ end
+
+ train_ds.sort!
+ feature_ds.sort!
+
+ if train_ds == feature_ds
+ puts "train_ds == feature_ds"
+ else
+ a = train_ds - feature_ds
+ #puts "d: '#{a}'"
+ puts "train_ds: " + train_ds.size.to_s + "; feature_ds: "+ feature_ds.size.to_s
+ puts "train_ds =NOT feature_ds"
+ end
+
+
+
+ puts "----- Check compound inchi -----"
+ match=0
+ mismatch=0
+ train_cmds.each { |i|
+ if feature_cmds.include?(i)
+ match = match + 1
+ else
+ mismatch = mismatch + 1
+ end
+ }
+ if mismatch > 0
+ puts "NOT all training compounds represented in feature dataset!!!" unless mismatch > 0
+ puts "match: #{match}; and mismatch: !!!!!#{mismatch}!!!!!"
+ else
+ puts "All training compounds represented in feature dataset." unless mismatch > 0
+ puts "match: #{match}; mismatch: #{mismatch}"
+ puts "OK!!!"
+ end
+
+
+
+ feature_cmds.sort!
+ train_cmds.sort!
+
+ if train_cmds == feature_cmds
+ puts "train_cmds == feature_cmds"
+ else
+ b = train_cmds - feature_cmds
+ #puts "d: '#{b}'"
+ puts "train_cmds: " + train_cmds.size.to_s + "; feature_cmds: " + feature_cmds.size.to_s
+ puts "train_cmds =NOT feature_cmds"
+ end
+ puts
+end
+
+
+
+
+ds = YAML::load_file("datasets_nestle.yaml")
+ds.keys.each { |dataset|
+ ds[dataset].keys.each { |pc|
+ puts pc
+ check_ds(ds[dataset]["dataset"], ds[dataset][pc])
+ }
+}
diff --git a/5x_cv/comparealgs_dv.sh b/5x_cv/comparealgs_dv.sh
new file mode 100755
index 0000000..1b7a7b4
--- /dev/null
+++ b/5x_cv/comparealgs_dv.sh
@@ -0,0 +1,14 @@
+#!/bin/bash
+
+if [ $# -ne 4 ]; then
+ echo "\"validation_uri1,validation_uri2,...\" \"identifier1,identifier2,...\" \"significance [0.95-0.6]\" \"attributes: weighted_r_square,weighted_root_mean_squared_error,weighted_mean_absolute_error,r_square,root_mean_squared_error,sample_correlation_coefficient\""
+ exit 1
+fi
+
+uris="$1"
+iden="$2"
+signi="$3" #default 0.9; 0.95 - 0.6
+attri="$4" #weighted_r_square,weighted_root_mean_squared_error,weighted_mean_absolute_error,r_square,root_mean_squared_error,sample_correlation_coefficient
+host="toxcreate3.in-silico.ch:8080"
+
+curl -X POST -d "validation_uris=$uris" -d "identifier=$iden" -d "ttest_significance=$signi" -d "ttest_attributes=$attri" http://$host/validation/report/algorithm_comparison
diff --git a/5x_cv/dataset_config b/5x_cv/dataset_config
new file mode 100644
index 0000000..a52649c
--- /dev/null
+++ b/5x_cv/dataset_config
@@ -0,0 +1,13 @@
+#EPA v4b Fathead Minnow Acute Toxicity LC50_mmol
+http://toxcreate3.in-silico.ch:8080/dataset/2133
+#CPDBAS_v5d_20Nov2008_rat_TD50
+#http://toxcreate3.in-silico.ch:8080/dataset/1408
+#CPDBAS_v5d_20Nov2008_mouse_TD50
+#http://toxcreate3.in-silico.ch:8080/dataset/1384
+#MultiCellCall: DSSTox Carcinogenic Potency DBS MultiCellCall_no_duplicates.csv
+#http://toxcreate3.in-silico.ch:8080/dataset/130
+#Bloodbarr: bloodbarr_no_duplicate.csv
+#http://toxcreate3.in-silico.ch:8080/dataset/271
+#Salmonella Mutagenicity: DSSTox Carcinogenic Potency DBS Mutagenicity_no_duplicates.csv
+#http://toxcreate3.in-silico.ch:8080/dataset/233
+
diff --git a/5x_cv/exceptions_config.yaml b/5x_cv/exceptions_config.yaml
new file mode 100644
index 0000000..7124c62
--- /dev/null
+++ b/5x_cv/exceptions_config.yaml
@@ -0,0 +1,6 @@
+http://toxcreate3.in-silico.ch:8080/dataset/271:
+ min_frequency: 12
+http://x61s.fdm.uni-freiburg.de/dataset/3546:
+ min_frequency: 8
+http://x61s.fdm.uni-freiburg.de/dataset/3543:
+ min_frequency: 6
diff --git a/5x_cv/factors_config b/5x_cv/factors_config
new file mode 100644
index 0000000..72dbb5f
--- /dev/null
+++ b/5x_cv/factors_config
@@ -0,0 +1 @@
+feature_generation_uri=http://toxcreate3.in-silico.ch:8080/algorithm/fminer/bbrc
diff --git a/5x_cv/get_csv_versions.rb b/5x_cv/get_csv_versions.rb
new file mode 100644
index 0000000..c09a46e
--- /dev/null
+++ b/5x_cv/get_csv_versions.rb
@@ -0,0 +1,3 @@
+require 'yaml'
+ds = YAML::load_file("datasets_nestle.yaml")
+ds.keys.each { |d| puts d ; ds[d].keys.each {|t| puts " #{t}"; cmd = " curl -H 'accept:text/csv' #{ds[d][t]} > csv_file; mv -v --backup=numbered csv_file #{d}_#{t.gsub(/,/, '_')}.csv" unless t=="dataset"; puts cmd } }
diff --git a/5x_cv/get_csv_versions.sh b/5x_cv/get_csv_versions.sh
new file mode 100644
index 0000000..f3a29eb
--- /dev/null
+++ b/5x_cv/get_csv_versions.sh
@@ -0,0 +1,20 @@
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/2902 > csv_file; mv -v --backup=numbered csv_file FHM_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1908 > csv_file; mv -v --backup=numbered csv_file FHM_geometrical.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1909 > csv_file; mv -v --backup=numbered csv_file FHM_topological.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1910 > csv_file; mv -v --backup=numbered csv_file FHM_hybrid.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/2903 > csv_file; mv -v --backup=numbered csv_file FHM_constitutional.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/2900 > csv_file; mv -v --backup=numbered csv_file MDD_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1905 > csv_file; mv -v --backup=numbered csv_file MDD_geometrical.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1906 > csv_file; mv -v --backup=numbered csv_file MDD_topological.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1907 > csv_file; mv -v --backup=numbered csv_file MDD_hybrid.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/2901 > csv_file; mv -v --backup=numbered csv_file MDD_constitutional.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/2904 > csv_file; mv -v --backup=numbered csv_file RAT_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1911 > csv_file; mv -v --backup=numbered csv_file RAT_geometrical.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1912 > csv_file; mv -v --backup=numbered csv_file RAT_topological.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1913 > csv_file; mv -v --backup=numbered csv_file RAT_hybrid.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/2905 > csv_file; mv -v --backup=numbered csv_file RAT_constitutional.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/2906 > csv_file; mv -v --backup=numbered csv_file MOU_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1914 > csv_file; mv -v --backup=numbered csv_file MOU_geometrical.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1915 > csv_file; mv -v --backup=numbered csv_file MOU_topological.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1916 > csv_file; mv -v --backup=numbered csv_file MOU_hybrid.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/2907 > csv_file; mv -v --backup=numbered csv_file MOU_constitutional.csv
diff --git a/5x_cv/lib/cv_am.rb b/5x_cv/lib/cv_am.rb
new file mode 100644
index 0000000..965cd5b
--- /dev/null
+++ b/5x_cv/lib/cv_am.rb
@@ -0,0 +1,161 @@
+# Do a 10-fold crossvalidation with mutiple datasets
+# Author: Andreas Maunz, David Vorgrimmler
+# @params: CSV-File, Method (LAST, BBRC), Minimum Frequency
+
+def cv (args)
+
+ subjectid = nil#OpenTox::Authorization.authenticate(guest,guest)
+
+ if args.size != 11
+ puts
+ puts "Error! Arguments: file_or_dataset_uri feature_generation min_frequency min_chisq_significance backbone stratified random_seed prediction_algorithm local_svm_kernel nr_hits conf_stdev"
+ exit 1
+ end
+
+ reg=/^(http|https):\/\/[a-z0-9]+([\-\.]{1}[a-z0-9]+)*\.[a-z]{2,5}(:[0-9]{1,5})?(\/.*)?$/ix
+
+ file=args[0]
+
+
+ # dataset_is_uri=false
+ # if reg.match(file)? true : false
+ # #file.include? "http"
+ # puts "Uri is valid"
+ dataset_is_uri=true
+# files = [ file ]
+ # elsif ! File.exists? file
+ # puts "File #{file} missing"
+ # exit 1
+ # end
+
+# if args[1].to_s != "last" && args[1].to_s != "bbrc"
+ if !(args[1].to_s.include? "/algorithm/fminer/bbrc") && !(args[1].to_s.include? "/algorithm/fminer/last")
+ puts "feature_generation_uri must contain '/algorithm/fminer/last' or '/algorithm/fminer/bbrc'"
+# puts "feature_generation must be 'last' or 'bbrc'"
+ exit 1
+ end
+
+ if ! args[2] == ""
+ if args[2].to_i < 2
+ puts "min_frequency must be at least 2 or \"\""
+ exit 1
+ end
+ end
+
+ if ! args[3] == ""
+ if ! (args[3].to_f <= 1.0 && args[3].to_f >= 0.0)
+ puts "min_chisq_significance must be between 0 and 1 or \"\""
+ exit 1
+ end
+ end
+
+ if ! args[4] == ""
+ if args[4].to_s != "true" && args[4].to_s != "false"
+ puts "backbone must be 'true' or 'false'."
+ exit 1
+ end
+ end
+
+
+ if args[5].to_s != "true" && args[5].to_s != "false"
+ puts "stratified must be 'true' or 'false'"
+ exit 1
+ end
+
+ if ! args[6] == ""
+ if ! (args[6].to_i <= 1)
+ puts "random_seed must be a natural number or \"\""
+ exit 1
+ end
+ end
+
+ if ! args[7] == ""
+ if ! (args[7] == "local_svm_classification")
+ puts "lazar_prediction_method must be \"local_svm_classification\""
+ exit 1
+ end
+ end
+
+ if ! args[8] == ""
+ if ! (args[8] == "weighted_tanimoto" || args[8] == "propositionalized")
+ puts "local_svm_kernel must be \"weighted_tanimoto\" or \"propositionalized\""
+ exit 1
+ end
+ end
+
+ if ! args[9] == ""
+ if ! (args[9] == "true")
+ puts "nr_hits must be \"true\""
+ exit 1
+ end
+ end
+
+ if ! args[10] == ""
+ if ! (args[10] == "true")
+ puts "conf_stdev must be \"true\""
+ exit 1
+ end
+ end
+
+
+
+ #if !dataset_is_uri
+ # # Upload a dataset
+ # training_dataset = OpenTox::Dataset.create_from_csv_file(file, subjectid)
+ # prediction_feature = training_dataset.features.keys[0]
+ # training_dataset_uri=training_dataset.uri
+ # puts prediction_feature
+ #else
+ training_dataset_uri=file
+ puts training_dataset_uri
+ prediction_feature = OpenTox::Dataset.find(training_dataset_uri).features.keys.first
+ puts prediction_feature
+ # end
+ puts training_dataset_uri
+
+
+ # Crossvalidation
+ # @param [Hash] params (required:algorithm_uri,dataset_uri,prediction_feature, optional:algorithm_params,num_folds(10),random_seed(1),stratified(false))
+ alg_params = "feature_generation_uri=#{args[1]}";
+ alg_params = alg_params << ";min_frequency=#{args[2]}" unless args[2]==""
+ alg_params = alg_params << ";min_chisq_significance=#{args[3]}" unless args[3]==""
+ alg_params = alg_params << ";backbone=#{args[4]}" unless args[4]==""
+ alg_params = alg_params << ";prediction_algorithm=#{args[7]}" unless args[7]==""
+ alg_params = alg_params << ";local_svm_kernel=#{args[8]}" unless args[8]==""
+ alg_params = alg_params << ";nr_hits=#{args[9]}" unless args[9]==""
+ alg_params = alg_params << ";conf_stdev=#{args[10]}" unless args[10]==""
+
+ stratified_param = args[5]
+ random_seed_param = args[6]
+
+ cv_args = {:dataset_uri => training_dataset_uri, :prediction_feature => prediction_feature, :algorithm_uri => args[1].split('fminer')[0] + "lazar", :algorithm_params => alg_params, :stratified => stratified_param }
+ cv_args[:random_seed] = random_seed_param unless random_seed_param == ""
+ puts file
+ puts cv_args.to_yaml
+ puts
+ begin
+ lazar_single_args = {}
+ lazar_single_args[:feature_generation_uri] = "#{args[1]}";
+ lazar_single_args[:min_frequency] = args[2] unless args[2]==""
+ lazar_single_args[:min_chisq_significance] = args[3] unless args[3]==""
+ lazar_single_args[:backbone] = args[4] unless args[4]==""
+ lazar_single_args[:prediction_algorithm] = args[7] unless args[7]==""
+ lazar_single_args[:local_svm_kernel] = args[8] unless args[8]==""
+ lazar_single_args[:nr_hits] = args[9] unless args[9]==""
+ lazar_single_args[:conf_stdev] = args[10] unless args[10]==""
+ #m = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => training_dataset_uri, :subjectid => subjectid}.merge lazar_single_args ).to_s
+ #puts m
+ cv = OpenTox::Crossvalidation.create(cv_args).uri
+ puts cv
+ cvr = OpenTox::CrossvalidationReport.create( cv , subjectid).uri
+ puts cvr
+ #qmrfr = OpenTox::QMRFReport.create(m).uri
+ #puts qmrfr
+ #cv_stat = OpenTox::Validation.from_cv_statistics( cv, subjectid )
+ #puts cv_stat.metadata.to_yaml
+ #[ cv_stat, training_dataset_uri ]
+ rescue Exception => e
+ puts "cv failed: #{e.message} #{e.backtrace}"
+ end
+
+end
diff --git a/5x_cv/wrapper5cv.sh b/5x_cv/wrapper5cv.sh
new file mode 100755
index 0000000..2155635
--- /dev/null
+++ b/5x_cv/wrapper5cv.sh
@@ -0,0 +1,38 @@
+#!/bin/bash
+# Wrapper Skript for CV
+# Set Factors, Datasets, Exceptions in the respective config_files
+# AM, 2011
+
+if [ $# -lt 2 ]; then
+ echo "Usage: $0 factors datasets"
+ exit
+fi
+
+# Configure basics
+source $HOME/.bash_aliases
+otconfig
+THIS_DATE=`date +%Y%m%d_%H_`
+FACTORS="$1"
+DATASETS="$2"
+
+# Don't start when running
+while ps x | grep 5x | grep -v grep >/dev/null 2>&1; do sleep 3; done
+
+LOGFILE="$THIS_DATE""$USER""_wrapper5cv.log"
+rm "$LOGFILE" >/dev/null 2>&1
+
+cat $DATASETS | while read dataset_uri; do
+ if ! [[ "$dataset_uri" =~ "#" ]]; then # allow comments
+ cat $FACTORS | while read factor; do
+ if ! [[ "$factor" =~ "#" ]]; then # allow comments
+ echo "${THIS_DATE}: $factor" >> $LOGFILE>&1
+ factor="$factor;dataset_uri=$dataset_uri"
+ echo "ruby 5x_crossvalidation.rb $factor" >> $LOGFILE 2>&1
+ ruby 5x_crossvalidation.rb $factor >> $LOGFILE 2>&1
+ fi
+ done
+ else
+ echo >> $LOGFILE 2>&1
+ echo $dataset_uri >> $LOGFILE 2>&1
+ fi
+done
diff --git a/Rakefile b/Rakefile
index be97237..e859e68 100644
--- a/Rakefile
+++ b/Rakefile
@@ -23,12 +23,14 @@ task :setup do
@@classification_training_dataset = OpenTox::Dataset.create_from_csv_file("data/hamster_carcinogenicity.csv", @@subjectid)
@@multinomial_training_dataset = OpenTox::Dataset.create_from_csv_file("data/ISSCAN-multi.csv", @@subjectid)
@@regression_training_dataset = OpenTox::Dataset.create_from_csv_file("data/EPAFHM.csv", @@subjectid)
+ @@regression_feature_dataset = OpenTox::Dataset.create_from_csv_file("data/EPAFHM-constitutional.csv", @@subjectid)
end
task :teardown do
@@classification_training_dataset.delete(@@subjectid)
@@multinomial_training_dataset.delete(@@subjectid)
@@regression_training_dataset.delete(@@subjectid)
+ @@regression_feature_dataset.delete(@@subjectid)
OpenTox::Authorization.logout(@@subjectid)
end
diff --git a/algorithm.rb b/algorithm.rb
index 6cecfca..6c6ba73 100644
--- a/algorithm.rb
+++ b/algorithm.rb
@@ -24,58 +24,6 @@ class AlgorithmTest < Test::Unit::TestCase
end
end
- def test_p_sum_support
- params = {}
- params[:compound_features_hits] = { "c:c" => 10, "c:c:c" => 5, "O:N" => 2}
- params[:training_compound] = "http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2"
- params[:training_compound_features_hits] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
- params[:weights] = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98}
- params[:features] = (params[:compound_features_hits].keys + params[:training_compound_features_hits].keys).uniq
- 2.times{
- params[:mode] = "min"
- assert_in_delta OpenTox::Algorithm.p_sum_support(params), 12.8762796504849, 0.00001
- params[:mode] = "max"
- assert_in_delta OpenTox::Algorithm.p_sum_support(params), 18.8034091184372, 0.00001
- }
- end
-
- def test_tanimoto
- params = {}
- params[:training_compound] = "http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2"
- weights = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98}
- params[:compound_features_hits] = { "c:c" => 10, "c:c:c" => 5, "O:N" => 2}
- features_a = params[:compound_features_hits].keys
- params[:training_compound_features_hits] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
- features_b = params[:training_compound_features_hits].keys
- 2.times{
- params[:nr_hits] = false
- #test without weights
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, nil, params), 0.5, 0.000001
-
- #test with weights
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.498056105472291, 0.000001
-
- #test with weights and nr_hits true
- params[:nr_hits] = true
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.472823526091916, 0.000001
- }
-
- params[:training_compound_features_hits] = {"c:c" => 2, "O:N" => 2}
- features_c = params[:training_compound_features_hits].keys
-
- 2.times{
- params[:nr_hits] = false
- #test without weights
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, nil, params), 0.666666666666667, 0.000001
-
- #test with weights
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.666545393630348, 0.000001
-
- #test with weights and nr_hits true
- params[:nr_hits] = true
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.235749338271022, 0.000001
- }
- end
=begin
def test_clustering
# Parameters
diff --git a/all.rb b/all.rb
index c3ded9a..b209f57 100644
--- a/all.rb
+++ b/all.rb
@@ -13,3 +13,4 @@ require './lazar.rb'
require './validation.rb'
require './toxcreate.rb'
require './transform.rb'
+require './r-util.rb'
diff --git a/cv/data/csv/FHM.csv b/cv/data/csv/FHM.csv
new file mode 100644
index 0000000..a6c3c0f
--- /dev/null
+++ b/cv/data/csv/FHM.csv
@@ -0,0 +1,536 @@
+STRUCTURE_SMILES,LOGINV_TD50_mmol
+NC1=CC=C(CCCCCCCCCC)C=C1,3.57511836336893
+C=CC=O,3.51855737149769
+CCCCCCCCCCCCCN,3.48412615628832
+Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.46218090492673
+[H][C@]1(CC2)C(C)(C)CCC[C@@](C)1[C@@H](CC[C@@](O)(C)C=C)C2=C,3.3840499483436
+C1=CC=CC=C1SSC2=CC=CC=C2,3.29756946355447
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+NC1=CC=C(CCCCCCCC)C=C1,3.2335871528876
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+ClC1=C([N+]([O-])=O)C(Cl)=C([N+]([O-])=O)C(Cl)=C1,3.08724669632868
+S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,3.0423927129399
+N1=C(C2=CC=CC=C2)C=CC=C1C3=CC=CC=C3,3.04191415147891
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+C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2,2.95078197732982
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diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
new file mode 100644
index 0000000..3a08a68
--- /dev/null
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -0,0 +1,568 @@
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diff --git a/cv/data/csv/FHM_electronic_cpsa.csv b/cv/data/csv/FHM_electronic_cpsa.csv
new file mode 100644
index 0000000..e2f4c84
--- /dev/null
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -0,0 +1,568 @@
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diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv
new file mode 100644
index 0000000..32417e2
--- /dev/null
+++ b/cv/data/csv/FHM_topological.csv
@@ -0,0 +1,536 @@
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+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,305.010009765625,0.0,20.2299995422363,0.094791166484356,8.77446937561035,-0.0441078767180443,4.0,133.453216552734,-0.00416907155886292,7.33209180831909,0.000961047306191176
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,294.010009765625,0.0,26.0200004577637,0.0269859880208969,6.35998821258545,-0.0086546540260315,1.0,0.0,-0.00449029682204127,5.16618537902832,-0.000348042667610571 \ No newline at end of file
diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv
new file mode 100644
index 0000000..31687c0
--- /dev/null
+++ b/cv/data/csv/LOAEL.csv
@@ -0,0 +1,568 @@
+SMILES,LOAEL_mol/kg_bw/day
+'COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O',-Inf
+'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832
+'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.95101092705237
+'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
+'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2.04964162538818
+'O=C',2.56368333860036
+'O=C(O)C=CC(=O)O',2.03090237239810
+'OCC(O)CO',1.12645271808123
+'O=C(OC)c(ccc(O)c1)c1',2.00617304782278
+'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907
+'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.87687871256153
+'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
+'O=C(OCCC)c(cc(O)c(O)c1O)c1',2.3902301635117
+'OCC(O)C1C(O)=C(O)C(=O)O1',2.05436782171583
+'c(cccc1)(c1)C=C',3.69543631002744
+'O=Cc(occ1)c1',3.20450009536782
+'NCCNc1cccc2ccccc12',3.37247609215110
+'CN(C)(C)CCCl',2.64921593816204
+'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',2.12695072080225
+'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',4.04444942813338
+'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',4.491054148917
+'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',2.36568501290040
+'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',3.02438986505162
+'Cc1cccc(CC)c1N(C(=O)CCl)COCC',3.73201897895503
+'Clc(cc(c1)C(F)(F)F)c(c1)Oc(ccc2N(=O)(=O))cc2C(=O)OH',-Inf
+'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.25489772423536
+'O=C(Nc(ccc(OCC)c1N)c1)C',2.21459876477238
+'Oc(ccc(N)c1)c1',2.20160364320713
+'CC(N)CC(=CC=C1)C=C1',4.43202666692597
+'O(c(ccc(c1)C=CC)c1)C',2.63429468422019
+'COc1ccc(N)cc1',2.41466474972438
+'O=C(O)c(c(N)ccc1)c1',1.69766082403086
+'Clc2cccc(c2)c1ccccc1',4.67360340221543
+'O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O',3.30147753146833
+'n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3',5.00327683569969
+'COC(=O)NS(=O)(=O)c1ccc(N)cc1',3.10691015775373
+'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.94520088604013
+'CNC(=O)Oc1ccccc1OC(C)C',3.62167823549204
+'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2',4.07003600375764
+'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',2.99569446127058
+'c(c(cccc1)c1)(cccc2)c2',2.79016633269067
+'BrC(Cl)Cl',3.10044647372987
+'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.46372003271591
+'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',4.11054922260167
+'CC1=C(SCCO1)C(=O)Nc2ccccc2',3.89450458533419
+'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.18118555259066
+'O=C(O)CCl',3.49829685836143
+'ClC(=CC=C1N)C=C1',4.32760254782945
+'CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2',4.57623015760927
+'n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl',4.15566728690676
+'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',2.91745349144784
+'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',5.65653611167129
+'CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C',4.86289269710557
+'CC(C(CO)O1)(C(O)C(O)C1(C)OC(C)(C(O)C(O)C3(C)OC(C)(C(O)C(O)C5(C)OC(C)(C(O)C8O)C(O7)CO)C(O5)CO)C(O3)CO)OC(C)(C(O)C(O)C2(C)OC(C)(C(...' <Preview truncated at 128 characters>,-Inf
+'n1c(N)nc(N)nc1NC2CC2',4.04449742637606
+'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',2.82212129862366
+'O=C(O)C(Cl)(Cl)C',3.70545399970477
+'Nc1cc(N)c(O)cc1',3.69597355155454
+'FC(F)(Cl)Cl',2.90638355650622
+'ClCCl',3.23010431252803
+'O=P(OC)(OC)OC=C(Cl)Cl',4.98261676287965
+'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',4.26774140719551
+'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.88185159467056
+'CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3',3.2998650117386
+'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.58922787551359
+'CC1=C(C)S(=O)(=O)CCS1(=O)=O',4.32277979319225
+'O=C(NC)CSP(OC)(OC)=S',5.96238343177818
+'COc1ccc(N)c(OC)c1',2.74428856020296
+'COP(=O)OC',3.04158586769746
+'CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1',3.72891101170516
+'CN(C)C(=O)C(c1ccccc1)c2ccccc2',3.90184372972497
+'N(c(cccc1)c1)c(cccc2)c2',3.73709625897028
+'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50194904825203
+'CCOP(=S)(OCC)SCCSCC',6.43839047104826
+'NC(=S)NNC(N)=S',2.20039466208170
+'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',4.58938077582749
+'O=P(O)(O)CCCl',2.98375855767924
+'O=C(OCC)C(O1)C1(c(cccc2)c2)C',3.07133013436744
+'COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3',4.30008455052816
+'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',4.11967251914367
+'c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.30355258529792
+'S=P(OCC)(Sc1ccccc1)CC',5.192858916992
+'n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC',4.19021010110931
+'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.76466896003284
+'O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O',5.17048924956396
+'O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2',3.70296927879496
+'n(c(c(ccc1)cc2)c1O)c2',3.00650487851870
+'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',3.87095923630552
+'COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2',3.81664542550781
+'n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC',3.12325069281768
+'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',3.82001485148442
+'CN(C)(CCC1)CC1',2.88160770091708
+'O=P(SCCCC)(SCCCC)SCCCC',5.40072574498715
+'COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C',3.65023995836629
+'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.17945311726922
+'CNC(=O)ON=C(C)SC',4.21007789203115
+'COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O)',6.02235818715591
+'O=C1N(N)C(SC)=NN=C1C(C)(C)C',4.15490651136806
+'COP(=O)(OC)OC(Br)C(Cl)(Cl)Br',5.27964840060116
+'OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O',3.99258108069112
+'O=N(=O)c(ccc(c1N)C)c1',4.27918373941654
+'O=N(=O)c(c(N)ccc1N)c1',3.24556564669417
+'O=C(O)C(=C(N)C=C1N(=O)=O)C=C1',2.18667157840130
+'O=N(=O)c(c(c(ccc1)cc2)c1)c2',3.0209838975238
+'c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2',3.26105456902449
+'CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C',4.83912722706429
+'CNC(=O)ON=C(SC)C(=O)N(C)C',4.64199221806157
+'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',4.92021372679140
+'Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl',4.42543075349016
+'NC(=N)NC(=N)NCCc1ccccc1',3.44898061811695
+'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',4.20046887469431
+'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',4.38676470716829
+'ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl',5.73572355899233
+'O=C(OC(=O)c1cccc2)c12',2.09688233455707
+'Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl',3.60469254298773
+'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',5.08683453410041
+'Nc3ccc2cc1ccc(N)cc1nc2c3',3.64856042750458
+'CCC(=O)Nc1ccc(Cl)c(Cl)c1',4.03758556402413
+'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',4.13636586052483
+'O=C(N)c(nccn1)c1',2.19322585277166
+'Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1',2.17199481319419
+'CCC(O)(C)C#C',3.32910149752408
+'CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC',4.56776852431159
+'O=C(NS(=O)(=O)c1cccc2)c12',1.70634501494627
+'c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C',3.34350563448343
+'n(c(nc(n1)NCC)NCC)c1Cl',4.60564260851438
+'HOS(=O)(=O)NC1CCCCC1',-Inf
+'O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC',1.70187402783236
+'O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC',1.77657920852493
+'O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2',3.92604632938062
+'CCNc1nc(NC(C)(C)C)nc(SC)n1',4.2065674883771
+'Oc(c(cc(c1)C(C)(C)C)Cl)c1',2.93192524190336
+'C(C(Cl)Cl)(Cl)Cl',3.19149572716769
+'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.5634357799466
+'CCN(CC)C(=O)SCc1ccc(Cl)cc1',4.71227844003234
+'COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC',4.0293761165818
+'N(C(=S)SSC(N(C)C)=S)(C)C',4.20490259955842
+'c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C',2.37359490910830
+'Cc1cc(N)ccc1NOS(O)(=O)=O',3.07409722667645
+'C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.34570506657104
+'O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1',4.40736115725459
+'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',3.92334642542511
+'Cc1cc(C)c(N)cc1C',3.33165612180841
+'CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C',3.27607248348466
+'c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O)',3.59380666266014
+'O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12',6.20735970305
+'COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O',3.26276588262396
+'CC(C(=O)O)OC1=CC(=CC=C1)Cl',3.30237197471763
+'P12P3P1P23',1.92514612424786
+'C(CO)O',2.19080664059838
+'CCCCOCC(C)OCC(C)O',3.17218289921228
+'C(CO)O',1.49183663626236
+'C(CO)O',1.82907880458079
+'[O-][As](=O)([O-])[O-]',4.34688225631145
+'[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',5.1159116373222
+'N(C(=S)SSC(N(C)C)=S)(C)C',4.32029601826049
+'COP(=O)(N)SC',5.19537431180606
+'N(C(=S)SSC(N(C)C)=S)(C)C',4.64300653228067
+'COP(=O)(NC(=O)(C))SC',3.71877648742193
+'C1=CC=C(C=C1)NC(=O)NC2=CN=NS2',3.86579667362138
+'CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C',5.83934493677328
+'CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC',4.54957865212472
+'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',5.3072756271046
+'NC(CCCC1)C1',3.22924248946341
+'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',4.00572916683684
+'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',5.91357931241363
+'CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC',3.29065345190954
+'OC(=O)CNCP(O)(O)=O',2.22807446683025
+'C1CNC(=S)N1',5.64754514108144
+'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',4.6004830749906
+'C1=CC=C2C(=C1)NC(=S)S2',2.34830823871711
+'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',4.54479494223028
+'c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl',5.99211484281248
+'COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl',3.44172416093488
+'C1=CC(=CC=C1Cl)Cl',2.690201870583
+'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',2.63075480518045
+'COP(=O)(OC)OC=C(Cl)Cl',5.01190613898164
+'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',5.84103248074378
+'CNC(=O)N(C)c1nnc(s1)C(C)(C)C',3.75647357868479
+'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',3.13153975286541
+'CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl',4.41694364962485
+'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.54086743953507
+'C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl',4.82267631193248
+'O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2',4.24731476483975
+'O=C(N(C)C)Nc(ccc(c1)Cl)c1',3.2011773320931
+'O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12',3.47797354595327
+'CCc1cccc(C)c1N(C(C)COC)C(=O)CCl',3.27691146056582
+'C1=CC(=C(C=C1Cl)Cl)OCC(=O)O',4.64549583771218
+'CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N',5.2845529417803
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+'CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',3.96545863474241
+'CCSC(=O)N1CCCCCC1',4.10198823735002
+'CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C',3.86588082257473
+'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.36681001970786
+'COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F',3.52443042732356
+'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',4.07300621285581
+'CC1=C(C=CC(=C1)Cl)OCC(=O)O',4.70031198338967
+'COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC',3.81158305905272
+'C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl',5.15835722073531
+'[O-]Br(=O)=O',4.3215481796762
+'OP(=O)OCC',2.4395258763695
+'COP(N)(=O)SC',6.14961682124539
+'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',5.30586339308612
+'CCOP(=S)(OCC)SCCSCC',6.8363304797203
+'CCOP(=S)(OCC)SCSP(=S)(OCC)OCC',5.28383935473594
+'O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC',2.39277487311710
+'CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C',4.46746902029786
+'CC(C(O)C1OC)OC(C1)(C)OC(C(OC)C2)C(C)OC2(C)OC(C(C)C=CC=C(CO4)C(O)(C4(C)C6O)C(C)(C5=O)C=C6C)C(C)=CCC(C)(OC3(C=CC7C)OC7(C)C(C)CC)CC...' <Preview truncated at 128 characters>,-Inf
+'O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12',3.83664755457448
+'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.38357309992515
+'C(#N)Cl',2.94356799915553
+'C(#N)Br',2.93862388168010
+'C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl',6.15165939778125
+'c(cccc1)(c1)C(C)C',2.56004605053309
+'CCCN(CCC)C(=O)SCC',3.87925249559703
+'NC(CCCC1)C1',3.21824710516194
+'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',4.83439806636601
+'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',2.32972480951647
+'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',4.52109130295968
+'COC(=O)C1=CC=C(C=C1)C(=O)OC',3.19130342987610
+'N(C(=S)NC1)C1',5.611332968427
+'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',4.99842308366263
+'c(cccc1)(c1)C=C',2.56281074475285
+'COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2',3.18339945768247
+'C1=CC(=CC=C1N)Cl',4.00884378520503
+'FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2',4.55615777900042
+'C(Cl)(Br)Br',3.86380195834146
+'C=C(Cl)Cl',3.84038967397096
+'C(C=CCl)Cl',4.33763486202989
+'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.86446577561058
+'Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1',3.65950992099517
+'O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2',2.82255713911138
+'O=C(NCCCC1)C1',2.95677386828604
+'c(cccc1)(c1)Cl',2.97219087736775
+'C(Cl)(Cl)Cl',3.29877173860401
+'ClCCl',3.20825373509371
+'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',6.48391158599853
+'OCCO',1.79286663192634
+'O=C(C=C(CC1(C)C)C)C1',2.88767656912200
+'C(F)(Cl)(Cl)Cl',2.59506047452425
+'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.28486094761281
+'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',4.92723460128442
+'n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC',3.52095051170688
+'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.60022325981506
+'c(cccc1)(c1)CC',2.56208837510252
+'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',3.87004900844397
+'Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2',5.57487232351041
+'C#N',2.94040947259108
+'ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F',3.96545863474241
+'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',3.77270454387038
+'O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N',3.88631461533234
+'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',4.69607191571383
+'C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',4.20441460583146
+'C(=C)Cl',4.68192429615426
+'C1CCC(=O)CC1',2.03281793688456
+'CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C',4.14541137996302
+'C1=CC(=O)NNC1(=O)',2.35058431121584
+'CCSC(=O)N1CCCCCC1',4.97151330020725
+'C(C(Cl)(Cl)Cl)(O)O',3.08555504738041
+'ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl',7.1923634710095
+'Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2',4.55834892852739
+'c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2',4.46756491519242
+'CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',5.055246608541
+'CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O',4.21658723866328
+'C[N+](C)(C)CCCl',2.97460527968547
+'CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl',3.62169695860399
+'CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3',3.80128998933051
+'N(c(cccc1)c1)c(cccc2)c2',3.83051794413252
+'CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4',4.34801416963502
+'CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl',3.01490626247445
+'C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N',3.35338292576111
+'C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2',3.57009941427408
+'C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N',4.27216545257855
+'C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl',4.17721556192143
+'COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl',5.16619526358129
+'CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC',2.92782487037951
+'CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C',2.95255951099906
+'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F',4.13628410350378
+'CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C',4.28537828278078
+'CC(C)(C)C1=C(C=CC(=C1)O)O',2.86849281697225
+'CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F',3.83290371721801
+'COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC',4.63438424347854
+'CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2',4.54540426969100
+'C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl',4.24360591089568
+'CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC',4.0653478352871
+'C1CC1NC2=NC(=C(C(=N2)N)C#N)N',3.93679970507275
+'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50950218614247
+'C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N',4.69361522533935
+'CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C',4.25789199055837
+'C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N',4.05027414115274
+'CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C',5.25168418782516
+'C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',5.19782165018731
+'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',4.29692796857781
+'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',4.86356300300759
+'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',3.52947976153744
+'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',3.5520346361573
+'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',3.82660962776618
+'CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3',4.16077781336093
+'CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2',4.26590014728598
+'CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3',3.36087697276960
+'CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl',3.41107116109321
+'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',3.44975692245790
+'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',4.7231146186285
+'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.85962620215948
+'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.5585962064955
+'ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',3.92043344378224
+'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.21460930807761
+'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.58082159900658
+'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',6.18288159033454
+'C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl',4.79154110643314
+'CCC(=O)Nc1ccc(Cl)c(Cl)c1',3.45780196740732
+'C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]',3.32418644119937
+'C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl',5.14711652367221
+'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',3.77313899543591
+'CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl',6.55834892852739
+'CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl',4.46933393793126
+'Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2',4.86838559832397
+'COP(=O)(NC(=O)(C))SC',4.86490452310016
+'CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl',5.3796920956126
+'CCOP(=S)(OCC)SCCSCC',6.09596779022605
+'O=P(O)(O)CCCl',4.0806685706873
+'CCCSP(=O)(OCC)SCCC',4.95305958493745
+'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',5.25150573076352
+'COP(=S)(OC)Oc1ccc(SC)c(C)c1',5.58722449762503
+'OC(=O)C(N)CCP(C)(=O)O',4.71391476838473
+'OC(=O)CNCP(O)(O)=O',2.75095321211059
+'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',2.96268235505315
+'COP(N)(=O)SC',5.68721882334643
+'CC(=CC(=O)OC)OP(=O)(OC)OC',5.80646736824669
+'CCOP(=S)(OCC)SCSCC',6.2114833717655
+'CCOP(=S)(OCC)SCSC(C)(C)C',6.68189008451404
+'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.08988368084419
+'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',5.54479494223028
+'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',4.71993889259734
+'CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC',5.8126040303238
+'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.27636313027728
+'CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O',5.26459183786176
+'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',4.54725636091897
+'CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C',4.97007298557879
+'CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2',5.38203437103643
+'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',3.52552257057249
+'CC1=CC(=CC(=C1SC)C)OC(=O)NC',4.38429231462288
+'CNC(=O)ON=C(C)SC',3.90904789636717
+'CCCOC(=O)NCCCN(C)C',2.44226598159187
+'COC(=O)NC1=NC2=CC=CC=C2N1',3.40639632281981
+'CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C',4.2871938165512
+'CNC(=O)CCSCCSP(=O)(OC)OC',5.72599715999116
+'N(C(=S)SSC(N(C)C)=S)(C)C',4.30181261256647
+'C1=NNC(=N1)N',4.22572249207399
+'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',3.75539000391453
+'C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3',6.0669625480302
+'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.64721982249128
+'N(C(=S)NC1)C1',4.91236296409098
+'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F',4.18310948429116
+'CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC',4.12275865288522
+'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',3.45437537377312
+'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',1.97849569899962
+'CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl',4.82156180249896
+'CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F',3.85415878578584
+'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',4.43418336046643
+'CC1=NC=C(N1C)[N+](=O)[O-]',3.97352186635665
+'CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F',4.14059829999974
+'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',5.95429183284051
+'COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC',4.04773898332238
+'CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O',2.81499362006104
+'COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3',5.1977587356423
+'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',3.47171656401627
+'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',4.03795195940707
+'CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O',4.62967091273678
+'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',4.24854678350451
+'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',5.55635182416848
+'COP(=S)(OC)Oc1ccc(SC)c(C)c1',5.79134448028095
+'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.56054897737691
+'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.86157897304089
+'CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1',4.23385066979149
+'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',2.93578881098946
+'c(cccc1)(c1)C=C',2.41559561343340
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
new file mode 100644
index 0000000..6b51b11
--- /dev/null
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -0,0 +1,440 @@
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diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
new file mode 100644
index 0000000..c898ef4
--- /dev/null
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -0,0 +1,440 @@
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diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
new file mode 100644
index 0000000..9bf6256
--- /dev/null
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -0,0 +1,440 @@
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diff --git a/cv/data/csv/MDD.csv b/cv/data/csv/MDD.csv
new file mode 100644
index 0000000..7a3ddb5
--- /dev/null
+++ b/cv/data/csv/MDD.csv
@@ -0,0 +1,1197 @@
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diff --git a/cv/data/csv/MDD_constitutional.csv b/cv/data/csv/MDD_constitutional.csv
new file mode 100644
index 0000000..8240a8d
--- /dev/null
+++ b/cv/data/csv/MDD_constitutional.csv
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diff --git a/cv/data/csv/MDD_electronic_cpsa.csv b/cv/data/csv/MDD_electronic_cpsa.csv
new file mode 100644
index 0000000..0739616
--- /dev/null
+++ b/cv/data/csv/MDD_electronic_cpsa.csv
@@ -0,0 +1,1196 @@
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diff --git a/cv/data/csv/MDD_topological.csv b/cv/data/csv/MDD_topological.csv
new file mode 100644
index 0000000..8cbb2b1
--- /dev/null
+++ b/cv/data/csv/MDD_topological.csv
@@ -0,0 +1,1196 @@
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diff --git a/cv/data/csv/MOU.csv b/cv/data/csv/MOU.csv
new file mode 100644
index 0000000..fff9698
--- /dev/null
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diff --git a/cv/data/csv/MOU_constitutional.csv b/cv/data/csv/MOU_constitutional.csv
new file mode 100644
index 0000000..6489f64
--- /dev/null
+++ b/cv/data/csv/MOU_constitutional.csv
@@ -0,0 +1,402 @@
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diff --git a/cv/data/csv/MOU_electronic_cpsa.csv b/cv/data/csv/MOU_electronic_cpsa.csv
new file mode 100644
index 0000000..99212f2
--- /dev/null
+++ b/cv/data/csv/MOU_electronic_cpsa.csv
@@ -0,0 +1,402 @@
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diff --git a/cv/data/csv/MOU_test.csv b/cv/data/csv/MOU_test.csv
new file mode 100644
index 0000000..7ca8555
--- /dev/null
+++ b/cv/data/csv/MOU_test.csv
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diff --git a/cv/data/csv/MOU_topological.csv b/cv/data/csv/MOU_topological.csv
new file mode 100644
index 0000000..f648d86
--- /dev/null
+++ b/cv/data/csv/MOU_topological.csv
@@ -0,0 +1,402 @@
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diff --git a/cv/data/csv/MOU_training.csv b/cv/data/csv/MOU_training.csv
new file mode 100644
index 0000000..a7d832c
--- /dev/null
+++ b/cv/data/csv/MOU_training.csv
@@ -0,0 +1,362 @@
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diff --git a/cv/data/csv/RAT.csv b/cv/data/csv/RAT.csv
new file mode 100644
index 0000000..9e21889
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diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv
new file mode 100644
index 0000000..253ca4c
--- /dev/null
+++ b/cv/data/csv/RAT_constitutional.csv
@@ -0,0 +1,512 @@
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diff --git a/cv/data/csv/RAT_electronic_cpsa.csv b/cv/data/csv/RAT_electronic_cpsa.csv
new file mode 100644
index 0000000..876c6d7
--- /dev/null
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -0,0 +1,512 @@
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diff --git a/cv/data/csv/RAT_test.csv b/cv/data/csv/RAT_test.csv
new file mode 100644
index 0000000..27bd96d
--- /dev/null
+++ b/cv/data/csv/RAT_test.csv
@@ -0,0 +1,52 @@
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diff --git a/cv/data/csv/RAT_topological.csv b/cv/data/csv/RAT_topological.csv
new file mode 100644
index 0000000..d707006
--- /dev/null
+++ b/cv/data/csv/RAT_topological.csv
@@ -0,0 +1,512 @@
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diff --git a/cv/data/csv/RAT_training.csv b/cv/data/csv/RAT_training.csv
new file mode 100644
index 0000000..e4ca84c
--- /dev/null
+++ b/cv/data/csv/RAT_training.csv
@@ -0,0 +1,461 @@
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diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
new file mode 100644
index 0000000..f494a55
--- /dev/null
+++ b/cv/data/datasets.yaml
@@ -0,0 +1,44 @@
+{
+
+ "MDD": {
+ "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6248",
+ "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6848",
+ "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6903",
+ "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6251"
+ },
+
+ "FHM": {
+ "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6244",
+ "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6841",
+ "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6899",
+ "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6847"
+ },
+
+ "RAT": {
+ "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6258",
+ "training": "http://toxcreate3.in-silico.ch:8086/dataset/6263",
+ "test": "http://toxcreate3.in-silico.ch:8086/dataset/6261",
+ "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6260", # A
+ "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6259", # A
+ "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6262" # N
+ },
+
+ "MOU": {
+ "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6252",
+ "training": "http://toxcreate3.in-silico.ch:8086/dataset/6257",
+ "test": "http://toxcreate3.in-silico.ch:8086/dataset/6255",
+ "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6254", # A
+ "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6884", # ALL
+ "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6256" # A
+ },
+
+ "LOAEL": {
+ "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/6981",
+ "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/6835",
+ "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/6833",
+ "topological": "http://toxcreate3.in-silico.ch:8086/dataset/6905"
+ }
+
+
+
+}
diff --git a/cv/data/sources/Bercu_CPDB_9March2010_mouseTD50_mgkg_pTD50.xls b/cv/data/sources/Bercu_CPDB_9March2010_mouseTD50_mgkg_pTD50.xls
new file mode 100644
index 0000000..31fc047
--- /dev/null
+++ b/cv/data/sources/Bercu_CPDB_9March2010_mouseTD50_mgkg_pTD50.xls
Binary files differ
diff --git a/cv/data/sources/Bercu_CPDB_9March2010_ratTD50_mgkg_pTD50.xls b/cv/data/sources/Bercu_CPDB_9March2010_ratTD50_mgkg_pTD50.xls
new file mode 100644
index 0000000..9a5df64
--- /dev/null
+++ b/cv/data/sources/Bercu_CPDB_9March2010_ratTD50_mgkg_pTD50.xls
Binary files differ
diff --git a/cv/data/sources/CPDBAS_v5d_1547_20Nov2008_nostructures.xls b/cv/data/sources/CPDBAS_v5d_1547_20Nov2008_nostructures.xls
new file mode 100644
index 0000000..a2bf88a
--- /dev/null
+++ b/cv/data/sources/CPDBAS_v5d_1547_20Nov2008_nostructures.xls
Binary files differ
diff --git a/cv/data/sources/Data_sources.txt b/cv/data/sources/Data_sources.txt
new file mode 100644
index 0000000..b40de41
--- /dev/null
+++ b/cv/data/sources/Data_sources.txt
@@ -0,0 +1,16 @@
+CPDBAS_v5d_1547_20Nov2008_nostructures.xls
+from:
+http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html
+
+Bercu_CPDB_9March2010_mouseTD50_mgkg_pTD50.xls initially mmc1.xls
+Bercu_CPDB_9March2010_ratTD50_mgkg_pTD50.xls initially mmc1.xls
+both from:
+http://www.sciencedirect.com/science/article/pii/S0273230010000589
+
+FDAMDD_v3b_1216_15Feb2008_nostructures.xls
+from:
+http://www.epa.gov/ncct/dsstox/sdf_fdamdd.html
+
+EPAFHM_v4b_617_15Feb2008_nostructures.xls
+from:
+http://www.epa.gov/ncct/dsstox/sdf_epafhm.html
diff --git a/cv/data/sources/EPAFHM_v4b_617_15Feb2008_nostructures.xls b/cv/data/sources/EPAFHM_v4b_617_15Feb2008_nostructures.xls
new file mode 100644
index 0000000..cc5102d
--- /dev/null
+++ b/cv/data/sources/EPAFHM_v4b_617_15Feb2008_nostructures.xls
Binary files differ
diff --git a/cv/data/sources/FDAMDD_v3b_1216_15Feb2008_nostructures.xls b/cv/data/sources/FDAMDD_v3b_1216_15Feb2008_nostructures.xls
new file mode 100644
index 0000000..e80d144
--- /dev/null
+++ b/cv/data/sources/FDAMDD_v3b_1216_15Feb2008_nostructures.xls
Binary files differ
diff --git a/cv/data/utils/check_datasets_inchi_equality.rb b/cv/data/utils/check_datasets_inchi_equality.rb
new file mode 100644
index 0000000..75d6558
--- /dev/null
+++ b/cv/data/utils/check_datasets_inchi_equality.rb
@@ -0,0 +1,98 @@
+require 'rubygems'
+require 'opentox-ruby'
+require 'yaml'
+
+@subjectid = nil
+
+
+
+def check_ds(t_ds_uri, f_ds_uri)
+ puts t_ds_uri
+ puts f_ds_uri
+
+ regression_training_dataset = OpenTox::Dataset.find(t_ds_uri, @subjectid)
+ regression_feature_dataset = OpenTox::Dataset.find(f_ds_uri, @subjectid)
+
+ train_ds = regression_training_dataset.data_entries.keys
+ train_cmds = regression_training_dataset.compounds
+ feature_ds = regression_feature_dataset.data_entries.keys
+ feature_cmds = regression_feature_dataset.compounds
+
+ puts "----- Check activity inchi -----"
+ match=0
+ mismatch=0
+ train_ds.each { |i|
+ if feature_ds.include?(i)
+ match = match + 1
+ else
+ mismatch = mismatch + 1
+ end
+ }
+ if mismatch > 0
+ puts "NOT all training compounds represented in feature dataset!!!" unless mismatch > 0
+ puts "match: #{match}; and mismatch: !!!!!#{mismatch}!!!!!"
+ else
+ puts "All training compounds represented in feature dataset." unless mismatch > 0
+ puts "match: #{match}; mismatch: #{mismatch}"
+ puts "OK!!!"
+ end
+
+ train_ds.sort!
+ feature_ds.sort!
+
+ if train_ds == feature_ds
+ puts "train_ds == feature_ds"
+ else
+ a = train_ds - feature_ds
+ #puts "d: '#{a}'"
+ puts "train_ds: " + train_ds.size.to_s + "; feature_ds: "+ feature_ds.size.to_s
+ puts "train_ds =NOT feature_ds"
+ end
+
+
+
+ puts "----- Check compound inchi -----"
+ match=0
+ mismatch=0
+ train_cmds.each { |i|
+ if feature_cmds.include?(i)
+ match = match + 1
+ else
+ mismatch = mismatch + 1
+ end
+ }
+ if mismatch > 0
+ puts "NOT all training compounds represented in feature dataset!!!" unless mismatch > 0
+ puts "match: #{match}; and mismatch: !!!!!#{mismatch}!!!!!"
+ else
+ puts "All training compounds represented in feature dataset." unless mismatch > 0
+ puts "match: #{match}; mismatch: #{mismatch}"
+ puts "OK!!!"
+ end
+
+
+
+ feature_cmds.sort!
+ train_cmds.sort!
+
+ if train_cmds == feature_cmds
+ puts "train_cmds == feature_cmds"
+ else
+ b = train_cmds - feature_cmds
+ #puts "d: '#{b}'"
+ puts "train_cmds: " + train_cmds.size.to_s + "; feature_cmds: " + feature_cmds.size.to_s
+ puts "train_cmds =NOT feature_cmds"
+ end
+ puts
+end
+
+
+
+
+ds = YAML::load_file("../datasets.yaml")
+ds.keys.each { |dataset|
+ ds[dataset].keys.each { |pc|
+ puts pc
+ check_ds(ds[dataset]["dataset"], ds[dataset][pc])
+ }
+}
diff --git a/cv/data/utils/create_selected_feature_ds.rb b/cv/data/utils/create_selected_feature_ds.rb
new file mode 100644
index 0000000..0e5f063
--- /dev/null
+++ b/cv/data/utils/create_selected_feature_ds.rb
@@ -0,0 +1,47 @@
+require 'rubygems'
+require 'opentox-ruby'
+require 'yaml'
+
+@subjectid = nil
+
+
+
+def create_f_ds(t_ds_uri, f_ds_uri, del)
+
+ regression_training_dataset = OpenTox::Dataset.find(t_ds_uri, @subjectid)
+ prediction_feature = regression_training_dataset.features.keys.first
+ regression_feature_dataset = OpenTox::Dataset.find(f_ds_uri, @subjectid)
+
+ params = {}
+ params[:dataset_uri] = regression_training_dataset.uri
+ params[:prediction_feature_uri] = prediction_feature
+ params[:feature_dataset_uri] = regression_feature_dataset.uri
+ params[:del_missing] = del
+ puts params.to_yaml
+ feature_selection_algo_uri = File.join(CONFIG[:services]["opentox-algorithm"],"feature_selection/rfe")
+ puts feature_selection_algo_uri
+
+ result = OpenTox::RestClientWrapper.post( feature_selection_algo_uri, params)
+ puts "--- Feature dataset is: ---"
+ puts result
+
+ puts
+end
+
+
+
+
+ds = YAML::load_file("../datasets.yaml")
+ds.keys.each { |dataset|
+ puts "----------------- next dataset -----------------"
+ ds[dataset].keys.each { |pc|
+ puts pc unless pc == "dataset"
+ [false, true].each { |del_missing|
+ begin
+ create_f_ds(ds[dataset]["dataset"], ds[dataset][pc], del_missing) unless pc == "dataset"
+ rescue
+ end
+ }
+ puts "-----------------" unless pc == "dataset"
+ }
+}
diff --git a/cv/data/utils/get_csv.sh b/cv/data/utils/get_csv.sh
new file mode 100755
index 0000000..0ca8129
--- /dev/null
+++ b/cv/data/utils/get_csv.sh
@@ -0,0 +1,20 @@
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5263 > csv_file; mv -v --backup=numbered csv_file FHM_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5765 > csv_file; mv -v --backup=numbered csv_file FHM_topological.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5262 > csv_file; mv -v --backup=numbered csv_file FHM_constitutional.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5266 > csv_file; mv -v --backup=numbered csv_file FHM_constitutional_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5478 > csv_file; mv -v --backup=numbered csv_file MDD_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5766 > csv_file; mv -v --backup=numbered csv_file MDD_topological.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5475 > csv_file; mv -v --backup=numbered csv_file MDD_constitutional.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5479 > csv_file; mv -v --backup=numbered csv_file MDD_constitutional_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/6230 > csv_file; mv -v --backup=numbered csv_file RAT_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/6243 > csv_file; mv -v --backup=numbered csv_file RAT_topological.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5465 > csv_file; mv -v --backup=numbered csv_file RAT_training.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/6226 > csv_file; mv -v --backup=numbered csv_file RAT_constitutional.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5464 > csv_file; mv -v --backup=numbered csv_file RAT_constitutional_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5466 > csv_file; mv -v --backup=numbered csv_file RAT_test.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/6231 > csv_file; mv -v --backup=numbered csv_file MOU_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/6229 > csv_file; mv -v --backup=numbered csv_file MOU_topological.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5467 > csv_file; mv -v --backup=numbered csv_file MOU_training.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5459 > csv_file; mv -v --backup=numbered csv_file MOU_constitutional.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5461 > csv_file; mv -v --backup=numbered csv_file MOU_constitutional_electronic_cpsa.csv
+ curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/5468 > csv_file; mv -v --backup=numbered csv_file MOU_test.csv
diff --git a/cv/data/utils/get_csv_versions.rb b/cv/data/utils/get_csv_versions.rb
new file mode 100644
index 0000000..4fa360f
--- /dev/null
+++ b/cv/data/utils/get_csv_versions.rb
@@ -0,0 +1,3 @@
+require 'yaml'
+ds = YAML::load_file("../datasets.yaml")
+ds.keys.each { |d| puts d ; ds[d].keys.each {|t| puts " #{t}"; cmd = " curl -H 'accept:text/csv' #{ds[d][t]} > csv_file; mv -v --backup=numbered csv_file #{d}_#{t.gsub(/,/, '_')}.csv" unless t=="dataset"; puts cmd } }
diff --git a/cv/scripts/CV_ds_pctype_algo_rseed.rb b/cv/scripts/CV_ds_pctype_algo_rseed.rb
new file mode 100644
index 0000000..36adb6f
--- /dev/null
+++ b/cv/scripts/CV_ds_pctype_algo_rseed.rb
@@ -0,0 +1,58 @@
+# Do a 10-fold crossvalidation
+# # Author: Andreas Maunz, David Vorgrimmler
+# # @params: Dataset_name(see dataset_nestle.yaml), pc_type(electronic,cpsa or constitutional ... or nil to disable), prediction_algorithm(local_mlr_prop or local_svm_regression ...)
+
+if ARGV.size != 4
+ puts "Args: ds_name, pc_type, algo, random_seed"
+ puts ARGV.size
+ exit
+end
+
+ds_file = "datasets.yaml"
+pwd=`pwd`
+path = "#{pwd.chop}/../data/#{ds_file}"
+if File.exists?(path)
+ puts "#{ds_file} exists"
+else
+ puts "#{ds_file} does not exist."
+ exit
+end
+
+require 'rubygems'
+require 'opentox-ruby'
+require 'yaml'
+
+subjectid = nil
+
+ds_name = ARGV[0] # e.g. MOU
+pc_type = ARGV[1] # e.g. electronic,cpsa or nil to disable
+algo = ARGV[2] # e.g. local_svm_regression, local_mlr_prop
+r_seed = ARGV[3] # 1, 2, ..., 10
+
+ds = YAML::load_file("../data/datasets.yaml")
+ds_uri = ds[ds_name]["dataset"]
+pc_ds_uri = ds[ds_name][pc_type]
+
+algo_params = "prediction_algorithm=#{algo}"
+algo_params += ";pc_type=#{pc_type}" unless pc_type == "nil"
+algo_params += ";feature_dataset_uri=#{pc_ds_uri}" unless pc_type == "nil"
+puts algo_params.to_yaml
+
+prediction_feature = OpenTox::Dataset.find(ds_uri).features.keys.first
+
+
+# Ready
+cv_args = {}
+cv_args[:dataset_uri] = ds_uri
+cv_args[:prediction_feature] = prediction_feature
+cv_args[:algorithm_uri] = "http://toxcreate3.in-silico.ch:80XX/algorithm/lazar"
+cv_args[:algorithm_params] = algo_params
+cv_args[:stratified] = false
+cv_args[:random_seed] = r_seed
+puts cv_args.to_yaml
+
+#cv = OpenTox::Crossvalidation.create(cv_args).uri
+#puts cv
+
+#cvr = OpenTox::CrossvalidationReport.create( cv , subjectid).uri
+#puts cvr
diff --git a/cv/scripts/factors_config b/cv/scripts/factors_config
new file mode 100644
index 0000000..83bb54c
--- /dev/null
+++ b/cv/scripts/factors_config
@@ -0,0 +1,17 @@
+#Dataset pc_type prediction_algorithm
+MDD constitutional local_svm_regression
+MDD electronic,cpsa local_svm_regression
+MDD topological local_svm_regression
+MDD nil local_svm_regression
+#FHM constitutional local_svm_regression
+#FHM electronic,cpsa local_svm_regression
+#FHM topological local_svm_regression
+#FHM nil local_svm_regression
+#RAT constitutional local_svm_regression
+#RAT electronic,cpsa local_svm_regression
+#RAT topological local_svm_regression
+#RAT nil local_svm_regression
+#MOU constitutional local_svm_regression
+#MOU electronic,cpsa local_svm_regression
+#MOU topological local_svm_regression
+#MOU nil local_svm_regression
diff --git a/cv/scripts/wrapper_pc_cv.sh b/cv/scripts/wrapper_pc_cv.sh
new file mode 100755
index 0000000..ed13122
--- /dev/null
+++ b/cv/scripts/wrapper_pc_cv.sh
@@ -0,0 +1,45 @@
+#!/bin/bash
+# Wrapper Skript for CV
+# Reads factors_config, ../data/datasets.yaml and performs cv's
+# Andreas Maunz, David Vorgrimmler, 2012
+
+if [ $# -lt 1 ]; then
+ echo "Usage: $0 factors"
+ exit
+fi
+
+PWD=`pwd`
+echo $PWD
+if [ ! -f $PWD/../data/datasets.yaml ]
+then
+ echo "datasets.yaml does not exist."
+ exit
+fi
+
+# Configure basics
+source $HOME/.bash_aliases
+otconfig
+THIS_DATE=`date +%Y%m%d_%H_`
+CV="CV_ds_pctype_algo_rseed.rb"
+FACTORS="$1"
+
+# Don't start when running
+while ps x | grep $CV | grep -v grep >/dev/null 2>&1; do sleep 3; done
+
+LOGFILE="$THIS_DATE""$USER""_wrapper_pc_cv.log"
+rm "$LOGFILE" >/dev/null 2>&1
+
+
+cat $FACTORS | while read factor; do
+ if ! [[ "$factor" =~ "#" ]]; then # allow comments
+ for r_seed in 1 #2 3 4 5
+ do
+ factor="$factor $r_seed"
+ echo "${THIS_DATE}: $factor" >> $LOGFILE>&1
+ echo "ruby $CV $factor" >> $LOGFILE 2>&1
+ ruby $CV $factor >> $LOGFILE 2>&1
+ echo >> $LOGFILE 2>&1
+ done
+ fi
+done
+
diff --git a/data/EPAFHM-constitutional.csv b/data/EPAFHM-constitutional.csv
new file mode 100644
index 0000000..369b3c1
--- /dev/null
+++ b/data/EPAFHM-constitutional.csv
@@ -0,0 +1,581 @@
+SMILES,nAtom,LipinskiFailures,nAromBond,nAtomLC,ALogP,nAtomLAC,nHBDon,nAtomP,nRotB,MLogP,naAromAtom,AMR,ALogp2,XLogP,nB,LipinksiFailures
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3, 26.0, 0.0, 6.0, 4.0, -0.0241999998688698, 0.0, 0.0, 15.0, 5.0, 1.78999996185303, 6.0, 26.8626003265381, 0.000585640023928136, 1.79900002479553, 17.0,
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3, 31.0, 0.0, 6.0, 7.0, 0.712599992752075, 2.0, 0.0, 9.0, 4.0, 2.55999994277954, 6.0, 32.9245986938477, 0.507798731327057, 3.76699995994568, 14.0,
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29, 12.0, 0.0, 6.0, 0.0, 0.284000009298325, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 8.18019962310791, 0.080655999481678, 1.03299999237061, 8.0,
+InChI%3D1S%2FC8H8Cl2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H%2C5-6H2, 18.0, 0.0, 6.0, 2.0, 1.51180005073547, 0.0, 0.0, 6.0, 2.0, 2.11999988555908, 6.0, 20.6555995941162, 2.28553915023804, 3.7039999961853, 10.0,
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2, 21.0, 0.0, 6.0, 4.0, 0.298700004816055, 3.0, 1.0, 7.0, 3.0, 2.33999991416931, 6.0, 18.1594009399414, 0.0892216935753822, 2.98200011253357, 10.0,
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3, 16.0, 0.0, 6.0, 0.0, 0.181700006127357, 0.0, 1.0, 7.0, 0.0, 2.11999988555908, 6.0, 8.06669998168945, 0.033014889806509, 2.36700010299683, 8.0,
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3, 33.0, 0.0, 0.0, 11.0, -2.7014000415802, 10.0, 1.0, 0.0, 8.0, 2.45000004768372, 0.0, 36.4682998657227, 7.29756212234497, 4.2649998664856, 10.0,
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2, 17.0, 0.0, 6.0, 2.0, -1.25680005550385, 0.0, 2.0, 11.0, 1.0, 1.57000005245209, 6.0, 9.67249965667725, 1.57954621315002, 1.54799997806549, 11.0,
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3, 19.0, 0.0, 6.0, 2.0, -1.00380003452301, 0.0, 1.0, 9.0, 1.0, 2.11999988555908, 6.0, 14.9925003051758, 1.00761449337006, 1.26800000667572, 10.0,
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+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3, 21.0, 1.0, 6.0, 3.0, 0.572899997234344, 3.0, 0.0, 6.0, 1.0, 2.45000004768372, 6.0, 14.2678003311157, 0.328214406967163, 5.46199989318848, 9.0,
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+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3, 11.0, 0.0, 0.0, 5.0, 0.305500000715256, 4.0, 1.0, 2.0, 0.0, 1.78999996185303, 0.0, 19.6254005432129, 0.0933302491903305, 0.294999986886978, 4.0,
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+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29, 13.0, 0.0, 0.0, 6.0, 0.821900010108948, 2.0, 2.0, 4.0, 2.0, 1.46000003814697, 0.0, 19.8181991577148, 0.675519585609436, 0.920000016689301, 5.0,
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+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3, 17.0, 0.0, 6.0, 2.0, -0.512099981307983, 0.0, 1.0, 8.0, 1.0, 2.00999999046326, 6.0, 9.88039970397949, 0.262246400117874, 1.38900005817413, 9.0,
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3, 44.0, 1.0, 0.0, 18.0, -1.13520002365112, 10.0, 0.0, 3.0, 13.0, 2.55999994277954, 0.0, 59.1324005126953, 1.28867900371552, 3.76999998092651, 17.0,
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2, 17.0, 0.0, 6.0, 2.0, -0.738300025463104, 0.0, 1.0, 6.0, 1.0, 2.11999988555908, 6.0, 8.93430042266846, 0.545086860656738, 2.34200000762939, 8.0,
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+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2, 12.0, 0.0, 0.0, 6.0, 1.29009997844696, 3.0, 1.0, 0.0, 2.0, 1.46000003814697, 0.0, 32.5850982666016, 1.6643580198288, 1.5809999704361, 5.0,
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H, 14.0, 0.0, 6.0, 0.0, 0.568000018596649, 0.0, 2.0, 8.0, 0.0, 1.67999994754791, 6.0, 16.3603992462158, 0.322623997926712, 1.49100005626678, 10.0,
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H, 13.0, 0.0, 6.0, 0.0, 3.79999995231628, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 44.4031982421875, 14.4399995803833, 3.73499989509583, 10.0,
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3, 30.0, 0.0, 0.0, 11.0, -1.72990000247955, 4.0, 0.0, 3.0, 7.0, 2.23000001907349, 0.0, 41.6621017456055, 2.99255394935608, 2.31599998474121, 10.0,
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H, 23.0, 0.0, 12.0, 2.0, -0.263799995183945, 0.0, 0.0, 14.0, 2.0, 2.55999994277954, 12.0, 5.34600019454956, 0.0695904418826103, 3.64800000190735, 15.0,
+InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1, 52.0, 1.0, 0.0, 2.0, 1.96809995174408, 2.0, 1.0, 3.0, 2.0, 3.44000005722046, 0.0, 89.8181991577148, 3.8734176158905, 6.31599998474121, 24.0,
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H, 14.0, 0.0, 6.0, 0.0, 2.05660009384155, 0.0, 2.0, 8.0, 0.0, 1.46000003814697, 6.0, 27.5916004180908, 4.22960376739502, 1.68299996852875, 12.0,
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H, 29.0, 1.0, 12.0, 6.0, 2.43160009384155, 2.0, 1.0, 6.0, 3.0, 2.33999991416931, 12.0, 37.0377998352051, 5.91267871856689, 6.1100001335144, 21.0,
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+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3, 23.0, 0.0, 0.0, 8.0, -0.488299995660782, 7.0, 0.0, 0.0, 5.0, 2.11999988555908, 0.0, 33.7680015563965, 0.23843689262867, 4.36999988555908, 7.0,
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3, 34.0, 0.0, 0.0, 11.0, -2.9909999370575, 10.0, 1.0, 0.0, 8.0, 2.45000004768372, 0.0, 38.1258010864258, 8.94608116149902, 4.19799995422363, 10.0,
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H, 12.0, 0.0, 6.0, 0.0, 1.48860001564026, 0.0, 0.0, 6.0, 0.0, 1.89999997615814, 6.0, 11.2312002182007, 2.21592998504639, 2.98799991607666, 8.0,
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3, 14.0, 0.0, 0.0, 5.0, -0.778500020503998, 2.0, 1.0, 0.0, 2.0, 1.57000005245209, 0.0, 20.9622993469238, 0.606062233448029, -0.755999982357025, 4.0,
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3, 25.0, 0.0, 0.0, 0.0, 1.54530000686646, 0.0, 0.0, 0.0, 0.0, 2.23000001907349, 0.0, 38.0587005615234, 2.38795208930969, 2.27999997138977, 9.0,
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2, 16.0, 0.0, 0.0, 8.0, 0.0725999996066093, 3.0, 1.0, 5.0, 4.0, 1.67999994754791, 0.0, 28.3528003692627, 0.00527076004073024, -0.175999999046326, 7.0,
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2, 16.0, 0.0, 6.0, 2.0, -0.796500027179718, 0.0, 1.0, 10.0, 1.0, 1.67999994754791, 6.0, 7.10790014266968, 0.634412229061127, 1.65299999713898, 10.0,
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H, 16.0, 0.0, 6.0, 2.0, -1.11300003528595, 0.0, 2.0, 10.0, 1.0, 1.89999997615814, 6.0, 11.4231004714966, 1.23876905441284, 0.949999988079071, 10.0,
+InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3, 42.0, 0.0, 6.0, 7.0, -0.880800008773804, 3.0, 1.0, 9.0, 9.0, 2.45000004768372, 6.0, 49.611400604248, 0.77580863237381, 0.935000002384186, 19.0,
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3, 18.0, 0.0, 6.0, 2.0, 0.30689999461174, 2.0, 0.0, 6.0, 1.0, 2.33999991416931, 6.0, 10.3505001068115, 0.0941876098513603, 4.9539999961853, 8.0,
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3, 18.0, 0.0, 6.0, 0.0, 1.28400003910065, 0.0, 0.0, 6.0, 0.0, 2.33999991416931, 6.0, 11.0041999816895, 1.64865601062775, 4.70800018310547, 8.0,
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H, 25.0, 0.0, 12.0, 2.0, 1.14209997653961, 0.0, 0.0, 15.0, 3.0, 2.45000004768372, 12.0, 19.1441993713379, 1.30439245700836, 4.52699995040894, 18.0,
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3, 52.0, 1.0, 18.0, 10.0, 0.804899990558624, 4.0, 0.0, 13.0, 8.0, 3.66000008583069, 18.0, 40.937198638916, 0.647863984107971, 7.78200006484985, 32.0,
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3, 20.0, 0.0, 6.0, 4.0, -0.90939998626709, 0.0, 2.0, 11.0, 2.0, 1.89999997615814, 6.0, 17.1175994873047, 0.827008366584778, 0.85699999332428, 12.0,
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3, 28.0, 0.0, 0.0, 10.0, -1.60780000686646, 9.0, 0.0, 1.0, 6.0, 2.33999991416931, 0.0, 35.7762985229492, 2.58502078056335, 3.28299999237061, 9.0,
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3, 19.0, 0.0, 6.0, 2.0, -0.704500019550323, 0.0, 1.0, 10.0, 2.0, 2.00999999046326, 6.0, 16.1742992401123, 0.496320247650146, 1.46899998188019, 11.0,
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3, 25.0, 0.0, 0.0, 11.0, 1.28460001945496, 3.0, 0.0, 5.0, 6.0, 2.00999999046326, 0.0, 41.7549018859863, 1.65019714832306, 0.947000026702881, 10.0,
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3, 34.0, 0.0, 0.0, 3.0, -0.0348000004887581, 0.0, 2.0, 0.0, 1.0, 2.33999991416931, 0.0, 50.8577003479004, 0.00121103995479643, 1.442999958992, 12.0,
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2, 14.0, 0.0, 6.0, 0.0, 0.138899996876717, 0.0, 1.0, 7.0, 0.0, 1.89999997615814, 6.0, 12.8212003707886, 0.0192932095378637, 2.20000004768372, 8.0,
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3, 16.0, 0.0, 6.0, 2.0, 1.4210000038147, 0.0, 0.0, 8.0, 0.0, 2.11999988555908, 6.0, 17.3162994384766, 2.01924109458923, 2.7739999294281, 10.0,
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2, 28.0, 0.0, 12.0, 2.0, -0.892400026321411, 0.0, 1.0, 8.0, 3.0, 2.67000007629395, 12.0, 10.5534000396729, 0.796377778053284, 4.23000001907349, 16.0,
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29, 11.0, 0.0, 5.0, 0.0, 0.0513000003993511, 0.0, 2.0, 0.0, 0.0, 1.67999994754791, 0.0, 5.89870023727417, 0.00263168988749385, 0.535000026226044, 6.0,
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H, 22.0, 0.0, 0.0, 3.0, 0.227899998426437, 2.0, 0.0, 0.0, 2.0, 1.78999996185303, 0.0, 33.1856002807617, 0.0519384108483791, 1.84599995613098, 8.0,
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3, 23.0, 0.0, 6.0, 3.0, 0.574299991130829, 2.0, 1.0, 7.0, 2.0, 2.33999991416931, 6.0, 18.7926006317139, 0.329820483922958, 3.11299991607666, 10.0,
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3, 28.0, 0.0, 0.0, 9.0, 1.72160005569458, 5.0, 1.0, 0.0, 2.0, 2.23000001907349, 0.0, 41.8714981079102, 2.96390652656555, 2.77500009536743, 8.0,
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3, 9.0, 0.0, 0.0, 4.0, -0.140599995851517, 2.0, 1.0, 3.0, 0.0, 1.46000003814697, 0.0, 15.2531995773315, 0.0197683591395617, 0.577000021934509, 3.0,
+InChI%3D1S%2FC3H6O2.Na%2Fc1-2-3%284%295%3B%2Fh2H2%2C1H3%2C%28H%2C4%2C5%29%3B%2Fq%3B%2B1%2Fp-1, 11.0, 0.0, 0.0, 5.0, , 3.0, 0.0, 3.0, 1.0, 1.46000003814697, 0.0, , , -0.30799999833107, 4.0,
+InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1, 29.0, 0.0, 0.0, 0.0, 0.943199992179871, 0.0, 1.0, 0.0, 0.0, 2.45000004768372, 0.0, 44.2816009521484, 0.889626264572144, 2.73399996757507, 12.0,
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2, 19.0, 0.0, 0.0, 2.0, -1.01629996299744, 0.0, 1.0, 3.0, 0.0, 1.89999997615814, 0.0, 26.7140998840332, 1.03286564350128, 1.16299998760223, 8.0,
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3, 21.0, 1.0, 6.0, 0.0, 1.92599999904633, 0.0, 0.0, 6.0, 0.0, 2.45000004768372, 6.0, 16.5062999725342, 3.70947599411011, 5.0310001373291, 9.0,
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3, 20.0, 0.0, 0.0, 8.0, -0.558499991893768, 7.0, 1.0, 2.0, 3.0, 2.11999988555908, 0.0, 28.360200881958, 0.311922252178192, 1.79100000858307, 7.0,
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3, 21.0, 0.0, 0.0, 9.0, 1.11500000953674, 3.0, 0.0, 5.0, 3.0, 2.00999999046326, 0.0, 35.9161987304688, 1.24322497844696, 1.59700000286102, 8.0,
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3, 17.0, 0.0, 0.0, 7.0, -0.306300014257431, 3.0, 0.0, 3.0, 3.0, 1.78999996185303, 0.0, 25.2385997772217, 0.0938196927309036, 1.02199995517731, 6.0,
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3, 19.0, 0.0, 0.0, 6.0, -0.176100000739098, 4.0, 1.0, 0.0, 1.0, 1.89999997615814, 0.0, 27.7865009307861, 0.0310112107545137, 0.972000002861023, 5.0, \ No newline at end of file
diff --git a/dataset.rb b/dataset.rb
index fe249b2..6d17756 100644
--- a/dataset.rb
+++ b/dataset.rb
@@ -2,9 +2,11 @@ require 'rubygems'
require 'opentox-ruby'
require 'test/unit'
require 'validate-owl'
+require 'test-util'
class DatasetTest < Test::Unit::TestCase
-
+ include TestUtil
+
def setup
@datasets = {
@@regression_training_dataset.uri => nil,
@@ -27,8 +29,13 @@ class DatasetTest < Test::Unit::TestCase
#@new_dataset.delete
end
-=begin
-=end
+# def test_get_pc
+# ds_uri = OpenTox::RestClientWrapper.post(CONFIG[:services]["opentox-dataset"], {:file => File.new("data/EPAFHM.csv")} ,{:accept => "text/uri-list", :subjectid => @@subjectid}).to_s.chomp
+# puts "DS: #{ds_uri}"
+# fds_uri = OpenTox::Algorithm.pc_descriptors( { :dataset_uri => ds_uri, :pc_type => "constitutional" } )
+# puts "FDS: #{fds_uri}"
+# end
+
def test_save_external
@dataset = OpenTox::Dataset.find "http://apps.ideaconsult.net:8080/ambit2/dataset/2698"
@@ -158,7 +165,7 @@ class DatasetTest < Test::Unit::TestCase
@dataset.load_all @@subjectid
csv = @dataset.to_csv.split("\n")
assert_equal csv.size, data[:nr_compounds]+1 if data
- assert_equal csv.first.split(", ").size, data[:nr_dataset_features]+1 if data
+ assert_equal csv.first.split(",").size, data[:nr_dataset_features]+1 if data
end
end
@@ -219,39 +226,47 @@ class DatasetTest < Test::Unit::TestCase
end
end
-=begin
-=end
-
- def dataset_equal(d,d2)
- assert d.compounds.sort==d2.compounds.sort,
- d.compounds.sort.to_yaml+"\n!=\n"+d2.compounds.sort.to_yaml
- assert d.features.keys.size==d2.features.keys.size,
- d.features.keys.to_yaml+"\n!=\n"+d2.features.keys.to_yaml
- assert d.features.keys.sort==d2.features.keys.sort,
- d.features.keys.sort.to_yaml+"\n!=\n"+d2.features.keys.sort.to_yaml
- d.compounds.each do |c|
- d.features.keys.each do |f|
- assert_array_about_equal d.data_entries[c][f],d2.data_entries[c][f]
+
+ def test_merge()
+ #upload
+ dataset1 = OpenTox::Dataset.create_from_csv_file(File.new("data/hamster_carcinogenicity.csv").path, @@subjectid)
+ dataset2 = OpenTox::Dataset.create_from_csv_file(File.new("data/multi_cell_call.csv").path, @@subjectid)
+ #merge1
+ title = "test merge"
+ dataset_merge1 = OpenTox::Dataset.merge(dataset1, dataset2, { DC.title => title,DC.creator => "testsuite"}, @@subjectid )
+ dataset_reloaded1 = OpenTox::Dataset.find(dataset_merge1.uri, @@subjectid)
+ #test1
+ [dataset_merge1, dataset_reloaded1].each do |d|
+ assert_equal d.metadata[DC.title],title
+ assert_equal d.features.size,(dataset1.features.size+dataset2.features.size)
+ assert_equal d.compounds.size,(dataset1.compounds+dataset2.compounds).uniq.size
+ [dataset1, dataset2].each do |d_i|
+ d_i.compounds.each{|c| assert d.compounds.include?(c)}
+ d_i.features.keys.each{|f| assert d.features.keys.include?(f)}
+ d_i.features.keys.each do |f|
+ assert_equal d_i.features[f],d.features[f]
+ d_i.compounds do |c|
+ assert_equal d_i.data_entries[c][f],d.data_entries[c][f]
+ end
+ end
end
end
- end
-
- def assert_array_about_equal(a,a2)
- if (a!=nil || a2!=nil)
- raise "no arrays #{a.class} #{a2.class}" unless a.is_a?(Array) and a2.is_a?(Array)
- assert a.size==a2.size
- a.sort!
- a2.sort!
- a.size.times do |i|
- if (a[i].is_a?(Float) and a2[i].is_a?(Float))
- assert (a[i]-a2[i]).abs<0.0000001,"#{a[i]}(#{a[i].class}) != #{a2[i]}(#{a2[i].class})"
- else
- assert a[i]==a2[i],"#{a[i]}(#{a[i].class}) != #{a2[i]}(#{a2[i].class})"
- end
- end
+ #merge2
+ compounds1 = dataset1.compounds[0..dataset1.compounds.size/2]
+ features1 = []
+ dataset_merge2 = OpenTox::Dataset.merge(dataset1, dataset2, {}, @@subjectid, features1, nil, compounds1 )
+ dataset_reloaded2 = OpenTox::Dataset.find(dataset_merge2.uri, @@subjectid)
+ #test2
+ [dataset_merge2, dataset_reloaded2].each do |d|
+ assert_equal d.features.size,dataset2.features.size
+ assert_equal d.compounds.size,(compounds1+dataset2.compounds).uniq.size
+ end
+ #cleanup
+ [dataset_merge1, dataset_merge2, dataset1, dataset2].each do |d|
+ OpenTox::RestClientWrapper.delete(d.uri,{:subjectid => @@subjectid})
end
end
-
+
def validate(data)
assert_kind_of OpenTox::Dataset, @dataset
assert_equal @dataset.data_entries.size, data[:nr_data_entries] if data
diff --git a/fminer.rb b/fminer.rb
index 0d3f9d3..732132b 100644
--- a/fminer.rb
+++ b/fminer.rb
@@ -363,5 +363,39 @@ end
#}
cleanup
end
+
+ def test_match
+ feature = @@classification_training_dataset.features.keys.first
+ feature_dataset_uri = OpenTox::Algorithm::Fminer::BBRC.new.run({
+ :dataset_uri => @@classification_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid}).to_s
+ feature_dataset = OpenTox::Dataset.find(feature_dataset_uri,@@subjectid)
+ tmp_resources = [ feature_dataset_uri ]
+ [true,false].each do |hits|
+ matched_dataset_uri = OpenTox::RestClientWrapper.post(File.join(CONFIG[:services]["opentox-algorithm"],"fminer","bbrc","match"),
+ {:feature_dataset_uri => feature_dataset_uri, :dataset_uri => @@multinomial_training_dataset.uri,
+ :nr_hits => hits, :subjectid => @@subjectid}).to_s
+ tmp_resources << matched_dataset_uri
+ matched_dataset = OpenTox::Dataset.find(matched_dataset_uri,@@subjectid)
+ # matched dataset should have same features as feature dataset
+ assert_equal feature_dataset.features.keys.sort,matched_dataset.features.keys.sort
+ # matched datset should have same compounds as input dataset for matching
+ assert_equal matched_dataset.compounds.sort,@@multinomial_training_dataset.compounds.sort
+ matched_dataset.compounds.each do |c|
+ matched_dataset.features.keys.each do |f|
+ if matched_dataset.data_entries[c] and matched_dataset.data_entries[c][f]
+ v = matched_dataset.data_entries[c][f]
+ if hits
+ assert_equal v.size,1
+ assert v[0].is_a?(Integer)
+ assert v[0]>0
+ else
+ assert_equal v,[1]
+ end
+ end
+ end
+ end
+ end
+ tmp_resources.each{|uri| OpenTox::RestClientWrapper.delete(uri,{:subjectid=>@@subjectid})}
+ end
end
diff --git a/lazar.rb b/lazar.rb
index a46e2f2..ee8e072 100644
--- a/lazar.rb
+++ b/lazar.rb
@@ -60,176 +60,89 @@ class LazarTest < Test::Unit::TestCase
@model.delete(@@subjectid)
end
-=begin
-=end
- def test_create_regression_model
- create_model :dataset_uri => @@regression_training_dataset.uri
- predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
- assert_equal 1.09.round_to(2), @predictions.first.value(@compounds.first).round_to(2)
- assert_equal 0.453.round_to(3), @predictions.first.confidence(@compounds.first).round_to(3)
- assert_equal 253, @predictions.first.neighbors(@compounds.first).size
- cleanup
- end
-
- def test_create_regression_prop_model
- create_model :dataset_uri => @@regression_training_dataset.uri, :local_svm_kernel => "propositionalized"
- predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
- assert_equal 0.453.round_to(3), @predictions.first.confidence(@compounds.first).round_to(3)
- assert_equal 253, @predictions.first.neighbors(@compounds.first).size
- assert_equal 131, @model.features.size
- cleanup
- end
-
- def test_classification_model
- create_model :dataset_uri => @@classification_training_dataset.uri
- # single prediction
- predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
- # dataset activity
- predict_compound OpenTox::Compound.from_smiles("CNN")
- # dataset prediction
- predict_dataset OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
- # assertions
- # single prediction
- assert_equal "false", @predictions[0].value(@compounds[0])
- assert_equal 0.2938.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
- assert_equal 16, @predictions[0].neighbors(@compounds[0]).size
- # dataset activity
- assert !@predictions[1].measured_activities(@compounds[1]).empty?
- assert_equal "true", @predictions[1].measured_activities(@compounds[1]).first.to_s
- assert @predictions[1].value(@compounds[1]).nil?
- # dataset prediction
- c = OpenTox::Compound.from_smiles("CC(=Nc1ccc2c(c1)Cc1ccccc21)O")
- assert_equal nil, @predictions[2].value(c)
- assert_equal "true", @predictions[2].measured_activities(c).first.to_s
- c = OpenTox::Compound.from_smiles("c1ccccc1NN")
- assert_equal "false", @predictions[2].value(c)
- assert_equal 0.2938.round_to(4) , @predictions[2].confidence(c).round_to(4)
- # model
- assert_equal 41, @model.features.size
- cleanup
- end
-
- def test_classification_svm_model
-
- create_model :dataset_uri => @@classification_training_dataset.uri, :prediction_algorithm => "local_svm_classification"
- predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
- predict_dataset OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
-
- assert_equal "false", @predictions[0].value(@compounds[0])
- assert_equal 0.3952.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
- assert_equal 16, @predictions[0].neighbors(@compounds[0]).size
-
- c = OpenTox::Compound.from_smiles("c1ccccc1NN")
- assert_equal 4, @predictions[1].compounds.size
- assert_equal "false", @predictions[1].value(c)
-
- assert_equal 41, @model.features.size
- cleanup
- end
-
- def test_classification_svm_prop_model
-
- create_model :dataset_uri => @@classification_training_dataset.uri, :prediction_algorithm => "local_svm_classification", :local_svm_kernel => "propositionalized"
- predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
- predict_dataset OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
-
- assert_equal "false", @predictions[0].value(@compounds[0])
- #assert_equal 0.2938.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
- assert_equal 0.3952.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
- assert_equal 16, @predictions[0].neighbors(@compounds[0]).size
-
- c = OpenTox::Compound.from_smiles("c1ccccc1NN")
- assert_equal 4, @predictions[1].compounds.size
- assert_equal "false", @predictions[1].value(c)
-
- assert_equal 41, @model.features.size
- cleanup
- end
- def test_regression_mlr_prop_model
- create_model :dataset_uri => @@regression_training_dataset.uri, :prediction_algorithm => "local_mlr_prop"
- predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
- assert_equal 0.453, @predictions.first.confidence(@compounds.first).round_to(3)
- assert_equal 0.265, @predictions.first.value(@compounds.first).round_to(3)
- assert_equal 253, @predictions.first.neighbors(@compounds.first).size
- assert_equal 131, @model.features.size
- end
-
- def test_regression_mlr_prop_conf_stdev
- create_model :dataset_uri => @@regression_training_dataset.uri, :prediction_algorithm => "local_mlr_prop", :conf_stdev => "true"
- predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
- assert_equal 0.154, @predictions.first.confidence(@compounds.first).round_to(3)
- assert_equal 0.265, @predictions.first.value(@compounds.first).round_to(3)
- assert_equal 253, @predictions.first.neighbors(@compounds.first).size
- assert_equal 131, @model.features.size
- end
-
-
- def test_regression_mlr_prop_weighted_model
- create_model :dataset_uri => @@regression_training_dataset.uri, :prediction_algorithm => "local_mlr_prop", :nr_hits => "true"
- predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
- assert_equal 0.453, @predictions.first.confidence(@compounds.first).round_to(3)
- assert_equal 0.265, @predictions.first.value(@compounds.first).round_to(3)
- assert_equal 253, @predictions.first.neighbors(@compounds.first).size
- assert_equal 131, @model.features.size
- end
-
- def test_conf_stdev
- params = {:sims => [0.6,0.72,0.8], :acts => [1,1,1], :neighbors => [1,1,1], :conf_stdev => true} # stdev = 0
- params2 = {:sims => [0.6,0.7,0.8], :acts => [3.4,2,0.6], :neighbors => [1,1,1,1], :conf_stdev => true } # stev ~ 1.4
- params3 = {:sims => [0.6,0.7,0.8], :acts => [1,1,1], :neighbors => [1,1,1], }
- params4 = {:sims => [0.6,0.7,0.8], :acts => [3.4,2,0.6], :neighbors => [1,1,1] }
- 2.times {
- assert_in_delta OpenTox::Algorithm::Neighbors::get_confidence(params), 0.72, 0.0001
- assert_in_delta OpenTox::Algorithm::Neighbors::get_confidence(params2), 0.172617874759125, 0.0001
- assert_in_delta OpenTox::Algorithm::Neighbors::get_confidence(params3), 0.7, 0.0001
- assert_in_delta OpenTox::Algorithm::Neighbors::get_confidence(params4), 0.7, 0.0001
- }
- end
-
-
-=begin
- def test_ambit_classification_model
-
- # create model
- dataset_uri = "http://apps.ideaconsult.net:8080/ambit2/dataset/9?max=400"
- feature_uri ="http://apps.ideaconsult.net:8080/ambit2/feature/21573"
- #model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => dataset_uri, :prediction_feature => feature_uri}).to_s
- #lazar = OpenTox::Model::Lazar.find model_uri
- model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => dataset_uri, :prediction_feature => feature_uri, :subjectid => @@subjectid}).to_s
- validate_owl model_uri,@@subjectid
- lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
- puts lazar.features.size
- assert_equal lazar.features.size, 1874
- #puts "Model: #{lazar.uri}"
- #puts lazar.features.size
-
- # single prediction
- compound = OpenTox::Compound.from_smiles("c1ccccc1NN")
- #prediction_uri = lazar.run(:compound_uri => compound.uri)
- #prediction = OpenTox::LazarPrediction.find(prediction_uri)
- prediction_uri = lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
- prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
- #puts "Prediction: #{prediction.uri}"
- #puts prediction.value(compound)
- assert_equal prediction.value(compound), "3.0"
- #puts @prediction.confidence(compound).round_to(4)
- #assert_equal @prediction.confidence(compound).round_to(4), 0.3005.round_to(4)
- #assert_equal @prediction.neighbors(compound).size, 15
- #@prediction.delete(@@subjectid)
+## Regression
+def test_create_regression_svm_pc_model
+ create_model :dataset_uri => @@regression_training_dataset.uri, :feature_dataset_uri => @@regression_feature_dataset.uri, :pc_type => "constitutional"
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_in_delta @predictions.first.value(@compounds.first), 7.6, 0.3
+ assert_equal 0.603, @predictions.first.confidence(@compounds.first).round_to(3)
+ assert_equal 74, @predictions.first.neighbors(@compounds.first).size
+ cleanup
+end
- # dataset activity
- #compound = OpenTox::Compound.from_smiles("CNN")
- #prediction_uri = @lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
- #@prediction = OpenTox::LazarPrediction.find prediction_uri, @@subjectid
- #assert !@prediction.measured_activities(compound).empty?
- #assert_equal @prediction.measured_activities(compound).first, true
- #assert @prediction.value(compound).nil?
- #@prediction.delete(@@subjectid)
- # dataset prediction
- #@lazar.delete(@@subjectid)
- end
-=end
+##Classification
+def test_classification_model
+ create_model :dataset_uri => @@classification_training_dataset.uri
+ # single prediction
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ # dataset activity
+ predict_compound OpenTox::Compound.from_smiles("CNN")
+ # dataset prediction
+ predict_dataset OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
+ # assertions
+ # single prediction
+ assert_equal "false", @predictions[0].value(@compounds[0])
+ assert_equal 0.3383.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
+ assert_equal 16, @predictions[0].neighbors(@compounds[0]).size
+ # dataset activity
+ assert !@predictions[1].measured_activities(@compounds[1]).empty?
+ assert_equal "true", @predictions[1].measured_activities(@compounds[1]).first.to_s
+ assert @predictions[1].value(@compounds[1]).nil?
+ # dataset prediction
+ c = OpenTox::Compound.from_smiles("CC(=Nc1ccc2c(c1)Cc1ccccc21)O")
+ assert_equal nil, @predictions[2].value(c)
+ assert_equal "true", @predictions[2].measured_activities(c).first.to_s
+ c = OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal "false", @predictions[2].value(c)
+ assert_equal 0.3383 , @predictions[2].confidence(c).round_to(4)
+ # model
+ assert_equal 41, @model.features.size
+ cleanup
+end
+
+# DISABLED TEMPORARILY
+# def test_ambit_classification_model
+#
+# # create model
+# dataset_uri = "http://apps.ideaconsult.net:8080/ambit2/dataset/9?max=400"
+# feature_uri ="http://apps.ideaconsult.net:8080/ambit2/feature/2153"
+# #model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => dataset_uri, :prediction_feature => feature_uri}).to_s
+# #lazar = OpenTox::Model::Lazar.find model_uri
+# model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => dataset_uri, :prediction_feature => feature_uri, :subjectid => @@subjectid}).to_s
+# validate_owl model_uri,@@subjectid
+# lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
+# puts lazar.features.size
+# assert_equal lazar.features.size, 1874
+# #puts "Model: #{lazar.uri}"
+# #puts lazar.features.size
+#
+# # single prediction
+# compound = OpenTox::Compound.from_smiles("c1ccccc1NN")
+# #prediction_uri = lazar.run(:compound_uri => compound.uri)
+# #prediction = OpenTox::LazarPrediction.find(prediction_uri)
+# prediction_uri = lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
+# prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
+# #puts "Prediction: #{prediction.uri}"
+# #puts prediction.value(compound)
+# assert_equal prediction.value(compound), "3.0"
+# #puts @prediction.confidence(compound).round_to(4)
+# #assert_equal @prediction.confidence(compound).round_to(4), 0.3005.round_to(4)
+# #assert_equal @prediction.neighbors(compound).size, 15
+# #@prediction.delete(@@subjectid)
+#
+# # dataset activity
+# #compound = OpenTox::Compound.from_smiles("CNN")
+# #prediction_uri = @lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
+# #@prediction = OpenTox::LazarPrediction.find prediction_uri, @@subjectid
+# #assert !@prediction.measured_activities(compound).empty?
+# #assert_equal @prediction.measured_activities(compound).first, true
+# #assert @prediction.value(compound).nil?
+# #@prediction.delete(@@subjectid)
+#
+# # dataset prediction
+# #@lazar.delete(@@subjectid)
+# end
end
diff --git a/r-util.rb b/r-util.rb
new file mode 100644
index 0000000..77f68fa
--- /dev/null
+++ b/r-util.rb
@@ -0,0 +1,222 @@
+require 'rubygems'
+require 'opentox-ruby'
+require 'test/unit'
+require 'validate-owl'
+require 'test-util'
+
+DELETE = true
+
+class RUtilTest < Test::Unit::TestCase
+ include TestUtil
+
+ def global_setup
+ unless defined?(@@subjectid)
+ @@subjectid = OpenTox::Authorization.authenticate("guest","guest")
+ @@signout = true
+ end
+ @@rutil = OpenTox::RUtil.new
+ @@hamster = OpenTox::Dataset.create_from_csv_file(File.new("data/hamster_carcinogenicity.csv").path, @@subjectid)
+ pred_feature = @@hamster.features.keys[0]
+ fminer = File.join(CONFIG[:services]["opentox-algorithm"],"fminer/bbrc")
+ hamster_features_uri = OpenTox::RestClientWrapper.post(fminer,
+ {:dataset_uri=>@@hamster.uri,:prediction_feature=>pred_feature,:subjectid=>@@subjectid}).to_s
+ @@hamster_features = OpenTox::Dataset.find(hamster_features_uri,@@subjectid)
+ @@resources = [@@hamster.uri, hamster_features_uri]
+ end
+
+ def global_teardown
+ @@rutil.quit_r
+ if DELETE
+ @@resources.each do |uri|
+ OpenTox::RestClientWrapper.delete(uri,{:subjectid=>@@subjectid})
+ end
+ else
+ puts "Resources "+@@resources.to_yaml
+ end
+ OpenTox::Authorization.logout(@@subjectid) if defined?(@@signout)
+ end
+
+ def pre_files(files)
+ files.each{|f| File.delete(f) if File.exist?(f)}
+ end
+
+ def post_files(files)
+ files.each{|f| assert File.exist?(f)}
+ if DELETE
+ files.each{|f| File.delete(f) if File.exist?(f)}
+ else
+ puts "Plotted to "+files.to_yaml
+ end
+ end
+
+ def test_paired_ttest
+ puts "ttest"
+ x = Array.new(1000,0).collect{|e| rand()}
+ y = Array.new(1000,0).collect{|e| rand()}
+ res = @@rutil.paired_ttest(x,y)
+ puts "x >> y ? #{res}"
+ assert_equal res,0
+ y = Array.new(1000,0).collect{|e| rand()-0.1}
+ res = @@rutil.paired_ttest(x,y)
+ puts "x >> y ? #{res}"
+ assert res>0
+ end
+
+ def test_boxplot
+ puts "boxplot"
+ files = ["/tmp/box.svg","/tmp/box.png"]
+ pre_files(files)
+ data = [
+ [ :method, [4,4,5,5,4,3,2] ],
+ [ :method2, [1,2,3,4,5,4,6] ],
+ [ :asdf, [9,1,8,0,7,1,6] ] ]
+ @@rutil.boxplot(files, data, "comparison1" )
+ post_files(files)
+ end
+
+ def test_double_hist_plot
+ puts "double_hist_plot"
+ hist_num_log = "/tmp/hist_num_log.svg"
+ hist_num = "/tmp/hist_num.svg"
+ hist_cat = "/tmp/hist_cat.svg"
+ pre_files [hist_num_log,hist_num,hist_cat]
+ data1 = Array.new(1000,0).collect{|x| rand()*rand()}
+ data2 = Array.new(1000,0).collect{|x| rand()*rand()*rand()}
+ @@rutil.double_hist_plot([hist_num_log], data1, data2, true, true )
+ @@rutil.double_hist_plot([hist_num], data1, data2, true, false )
+ data1 = "a,a,a,a,b,b,b,b,b,b,b,b,b,b,c,c,c".split(",")
+ data2 = "a,a,a,a,a,a,b,b,b,b,b,b,c,c,c,c,c,d,d,d,d,d".split(",")
+ @@rutil.double_hist_plot([hist_cat], data1, data2, false )
+ post_files [hist_num_log,hist_num,hist_cat]
+ end
+
+ def test_dataset_to_dataframe
+ puts "dataset_to_dataframe"
+ dataframe = @@rutil.dataset_to_dataframe(@@hamster,"NA",@@subjectid)
+ dataset_conv = @@rutil.dataframe_to_dataset(dataframe,@@subjectid)
+ dataset_conv_reloaded = OpenTox::Dataset.find(dataset_conv.uri,@@subjectid)
+ @@resources << dataset_conv.uri
+ dataset_equal(@@hamster,dataset_conv)
+ dataset_equal(@@hamster,dataset_conv_reloaded)
+
+ feats = @@hamster_features.features.keys[0..(@@hamster_features.features.keys.size/2)]
+ dataframe = @@rutil.dataset_to_dataframe(@@hamster_features,"NA",@@subjectid,feats)
+ dataset_conv = @@rutil.dataframe_to_dataset(dataframe,@@subjectid)
+ dataset_conv_reloaded = OpenTox::Dataset.find(dataset_conv.uri,@@subjectid)
+ @@resources << dataset_conv.uri
+ [dataset_conv, dataset_conv_reloaded].each do |d|
+ assert_equal d.compounds.sort,@@hamster_features.compounds.sort
+ assert_equal d.features.keys.sort,feats.sort
+ d.compounds.each do |c|
+ d.features.keys.each do |f|
+ if @@hamster_features.data_entries[c]==nil || @@hamster_features.data_entries[c][f]==nil
+ assert d.data_entries[c]==nil || d.data_entries[c][f]==nil
+ else
+ assert_not_nil d.data_entries[c]
+ assert_equal @@hamster_features.data_entries[c][f],d.data_entries[c][f]
+ end
+ end
+ end
+ end
+
+ dataframe = @@rutil.dataset_to_dataframe(@@hamster_features,"NA",@@subjectid)
+ @@rutil.r.eval "#{dataframe} <- #{dataframe}[2:10,10:20]"
+ dataset_conv = @@rutil.dataframe_to_dataset(dataframe,@@subjectid)
+ dataset_conv_reloaded = OpenTox::Dataset.find(dataset_conv.uri,@@subjectid)
+ @@resources << dataset_conv.uri
+ [dataset_conv,dataset_conv_reloaded].each do |d|
+ assert_equal d.compounds.size,9
+ d.compounds.size.times do |i|
+ assert_equal d.compounds[i],@@hamster_features.compounds[i+1]
+ end
+ assert_equal d.features.size,11
+ d.compounds.each do |c|
+ d.features.keys.each do |f|
+ if @@hamster_features.data_entries[c]==nil || @@hamster_features.data_entries[c][f]==nil
+ assert d.data_entries[c]==nil || d.data_entries[c][f]==nil
+ else
+ assert_not_nil d.data_entries[c]
+ assert_equal @@hamster_features.data_entries[c][f],d.data_entries[c][f]
+ end
+ end
+ end
+ end
+ end
+
+ def stratified_split
+ unless defined?@@strat
+ @@split_ratio = 0.05
+ @@split_has_duplicates = false #hamster has no duplicates
+# res = @@rutil.stratified_split(@@hamster,0,@@split_ratio,1)
+# @@resources += [ res[0].uri, res[1].uri ]
+# @@strat = { :data => @@hamster, :split1 => res[0], :split2 => res[1] }
+ data_combined = OpenTox::Dataset.merge(@@hamster,@@hamster_features,{},@@subjectid)
+ res = @@rutil.stratified_split(data_combined,0,@@split_ratio,@@subjectid,1)
+ @@resources += [ data_combined.uri, res[0].uri, res[1].uri ]
+ @@strat = {:data => data_combined, :split1 => res[0], :split2 => res[1] }
+ end
+ @@strat
+ end
+
+ def test_stratified_split
+ puts "test_stratified_split"
+ split = stratified_split
+ size = split[:data].compounds.size
+ size1 = split[:split1].compounds.size
+ size2 = split[:split2].compounds.size
+ assert_equal size,(split[:split1].compounds+split[:split2].compounds).uniq.size
+ unless @@split_has_duplicates
+ assert_equal (@@split_ratio*size).round,size1,
+ "Dataset #{size} should be split into #{(@@split_ratio*size).round}/#{size-(@@split_ratio*size).round}"+
+ " (exact: #{@@split_ratio*size}), instead: #{size1}/#{size2}"
+ end
+ split[:data].compounds.each do |c|
+ include1 = split[:split1].compounds.include?(c)
+ include2 = split[:split2].compounds.include?(c)
+ unless @@split_has_duplicates
+ assert(((include1 and !include2) or (!include1 and include2)))
+ else
+ assert((include1 or include2))
+ end
+ end
+ end
+
+ def test_feature_value_plot
+ puts "feature_value_plot"
+ split = stratified_split
+ data = split[:data]
+ dataset1 = data.split( data.compounds[0..4], data.features.keys, {}, @@subjectid)
+ dataset2 = data.split( data.compounds[5..-1], data.features.keys, {}, @@subjectid)
+ @@resources += [dataset1.uri, dataset2.uri]
+ files = []
+ #plot
+ [true,false].each do |fast_embedding|
+ next if fast_embedding==false and !@@rutil.package_installed?("smacof")
+ random_file = "/tmp/feature_value_plot_random_fast#{fast_embedding}.svg"
+ stratified_file = "/tmp/feature_value_plot_stratified_fast#{fast_embedding}.svg"
+ pre_files [random_file, stratified_file]
+ @@rutil.feature_value_plot([random_file], dataset1.uri, dataset2.uri,
+ "first five", "rest", nil, fast_embedding, @@subjectid)
+ @@rutil.feature_value_plot([stratified_file], split[:split1].uri, split[:split2].uri,
+ "five percent stratified", "rest", nil, fast_embedding, @@subjectid)
+ files += [random_file, stratified_file]
+ end
+ #cleanup
+ post_files files
+ end
+
+ # hack to have a global_setup and global_teardown
+ def teardown
+ if((@@expected_test_count-=1) == 0)
+ global_teardown
+ end
+ end
+
+ def setup
+ unless defined?@@expected_test_count
+ @@expected_test_count = (self.class.instance_methods.reject{|method| method[0..3] != 'test'}).length
+ global_setup
+ end
+ end
+
+end
diff --git a/test-util.rb b/test-util.rb
new file mode 100644
index 0000000..2620656
--- /dev/null
+++ b/test-util.rb
@@ -0,0 +1,36 @@
+require 'rubygems'
+require 'test/unit'
+
+module TestUtil
+
+ def dataset_equal(d,d2)
+ assert d.compounds.sort==d2.compounds.sort,
+ d.compounds.sort.to_yaml+"\n!=\n"+d2.compounds.sort.to_yaml
+ assert d.features.keys.size==d2.features.keys.size,
+ d.features.keys.to_yaml+"\n!=\n"+d2.features.keys.to_yaml
+ assert d.features.keys.sort==d2.features.keys.sort,
+ d.features.keys.sort.to_yaml+"\n!=\n"+d2.features.keys.sort.to_yaml
+ d.compounds.each do |c|
+ d.features.keys.each do |f|
+ assert_array_about_equal d.data_entries[c][f],d2.data_entries[c][f]
+ end
+ end
+ end
+
+ def assert_array_about_equal(a,a2)
+ if (a!=nil || a2!=nil)
+ raise "no arrays #{a.class} #{a2.class}" unless a.is_a?(Array) and a2.is_a?(Array)
+ assert a.size==a2.size
+ a.sort!
+ a2.sort!
+ a.size.times do |i|
+ if (a[i].is_a?(Float) and a2[i].is_a?(Float))
+ assert (a[i]-a2[i]).abs<0.0000001,"#{a[i]}(#{a[i].class}) != #{a2[i]}(#{a2[i].class})"
+ else
+ assert a[i]==a2[i],"#{a[i]}(#{a[i].class}) != #{a2[i]}(#{a2[i].class})"
+ end
+ end
+ end
+ end
+
+end \ No newline at end of file
diff --git a/toxcreate.rb b/toxcreate.rb
index 9b40e0e..14e61c4 100644
--- a/toxcreate.rb
+++ b/toxcreate.rb
@@ -4,12 +4,14 @@ require 'opentox-ruby'
require 'test/unit'
require 'akephalos'
require 'capybara/dsl'
+gem 'capybara-envjs'
+require 'capybara/envjs' # gem install capybara-envjs
+# requires firefox 3.6 for akephalos and selenium !!!
Capybara.default_driver = :akephalos # use this without visual inspection
#Capybara.default_driver = :selenium # use this for visual inspection
Capybara.run_server = false
Capybara.default_wait_time = 1000
-#Capybara.javascript_driver = :selenium
-
+Capybara.javascript_driver = :envjs
class ToxCreateTest < Test::Unit::TestCase
include Capybara
@@ -18,37 +20,38 @@ class ToxCreateTest < Test::Unit::TestCase
@user = "guest"
@password = "guest"
end
-
- def teardown
- end
-
-=begin
+=begin # works only with AA enabled
def test_01_login
visit File.join(CONFIG[:services]["opentox-toxcreate"], "login")
- click_button "Login"
- puts "Login without credentials"
- assert page.has_content?("Please enter username and password.")
+ assert page.has_content?('User: guest')
fill_in('Username', :with => @user)
fill_in('Password', :with => @password + "nonsense")
- click_button "Login"
- puts "Login with wrong password"
- assert page.has_content?('Login failed. Please try again.')
- fill_in('Username', :with => "anonymous")
- fill_in('Password', :with => "anonymous")
- click_button "Login"
- assert page.has_content?("Welcome anonymous!")
+ click_button('Login')
+ assert page.has_content? "Login failed. Please try again."
+ fill_in('Username', :with => @user)
+ fill_in('Password', :with => @password)
+ click_button('Login')
+ assert page.has_content? "Welcome #{@user}!"
visit File.join(CONFIG[:services]["opentox-toxcreate"], "login")
- click_button "Login as guest"
- puts "Login as user guest"
- assert page.has_content?("Welcome guest!")
+ assert page.has_content?('User: guest')
+ fill_in('Username', :with => @user)
+ fill_in('Password', :with => @password + "nonsense")
+ click_button('Login')
+ assert page.has_content? "Login failed. Please try again."
+ click_button('Login as guest')
+ assert page.has_content? "Welcome #{@user}!"
end
-
+=end
def test_02_toxcreate # works only with akephalos
+ # create a model and check status is complete
Capybara.current_driver = :akephalos
- #login(@browser, @user, @password)
- visit CONFIG[:services]["opentox-toxcreate"]
+ visit File.join(CONFIG[:services]["opentox-toxcreate"], "create")
assert page.has_content?('Upload training data')
- attach_file('file', "./data/hamster_carcinogenicity.mini.csv")
+ attach_file('file', "./data/hamster_carcinogenicity.csv")
+ assert page.has_button?('endpoint_list_button')
+ click_on "Select endpoint"
+ choose('EcotoxicEffects')
+ choose('Acute_toxicity_to_fish_lethality')
click_on "Create model"
assert first("h2").has_content? "hamster_carcinogenicity"
time = 0
@@ -57,119 +60,84 @@ class ToxCreateTest < Test::Unit::TestCase
time +=5
end
assert first(".model_status").has_content?("Completed")
+ sleep 5
end
-=end
+
def test_03_predict
+ # predict with the model from test_02
Capybara.register_driver :akephalos do |app|
Capybara::Driver::Akephalos.new(app, :validate_scripts => false)
+ visit File.join(CONFIG[:services]["opentox-toxcreate"], "predict")
+ fill_in 'identifier', :with => 'NNc1ccccc1'
+ find(:xpath, '//form/fieldset[2]/input[contains(@name, "select")]').click
+ click_button("Predict")
+ click_button("Details")
+ page.has_content? "false"
+ page.has_content? "0.294"
+ page.has_content? "0.875"
+ page.has_content? "next"
end
- session = Capybara::Session.new(:akephalos)
- session.visit CONFIG[:services]["opentox-toxcreate"]
- session.click_on "Predict"
- session.fill_in "or enter a Smiles string", :with => "NNc1ccccc1"
- session.check "hamster carcinogenicity"
- session.click_button "Predict"
- assert session.has_content?("Not enough similar compounds in training dataset")
- session.click_on "Confidence"
- assert session.has_content?("Indicates the applicability domain of a model")
- session.click_button "Details"
-
- #assert page.has_content? "false"
- #assert page.has_content? "0.294"
- #assert page.has_content? "0.875"
- end
-=begin
- def test_04_inspect_policies
- Capybara.current_driver = :selenium
- visit CONFIG[:services]["opentox-toxcreate"]
- click_on "Inspect"
- assert first('h2').has_content? 'hamster_carcinogenicity'
- click_on "edit"
- click_on "manage policy"
- within(:xpath, '//form[contains(@id, "form_policy_group_member_")]') do
- find(:xpath, './/input[5]').click
- click_on "update"
- end
- sleep 5
- end
-
- def test_05_inspect_policies
- Capybara.current_driver = :selenium
- visit CONFIG[:services]["opentox-toxcreate"]
- click_on "Inspect"
- assert first('h2').has_content? 'hamster_carcinogenicity'
- click_on "edit"
- click_on "manage policy"
-
- within(:xpath, '//form[contains(@id, "form_policy_group_member_")]') do
- find(:xpath, './/input[4]').click
- click_on "update"
- end
- sleep 5
- end
-
- def test_06_inspect_policies
- Capybara.current_driver = :selenium
- visit CONFIG[:services]["opentox-toxcreate"]
- click_on "Inspect"
- assert first('h2').has_content? 'hamster_carcinogenicity'
- click_on "edit"
- click_on "manage policy"
- within(:xpath, '//form[contains(@id, "form_development")]') do
- find(:xpath, './/input[4]').click
- click_on "add"
- end
- sleep 5
end
-
- def test_07_inspect_policies
- Capybara.current_driver = :selenium
- visit CONFIG[:services]["opentox-toxcreate"]
- click_on "Inspect"
- assert first('h2').has_content? 'hamster_carcinogenicity'
- click_on "edit"
- click_on "manage policy"
- within(:xpath, '//form[contains(@id, "form_policy_group_development_")]') do
- find(:xpath, './/input[3]').click
- click_on "update"
- end
+
+ def test_04_delete_model
+ # delete the model from test_02
+ visit File.join(CONFIG[:services]["opentox-toxcreate"], "models")
+ assert (first(".model_status").has_content?("Completed") or first(".model_status").has_content?("Error"))
+ click_on "delete"
+ page.evaluate_script('window.confirm = function() { return true; }')
sleep 5
- page.evaluate_script('window.confirm = function() { return true; }')
- click_on "delete"
end
-
=begin
- def test_08_multi_cell_call
+ def test_09_multi_cell_call
#login(@browser, @user, @password)
- Capybara.current_driver = :akephalos
- visit CONFIG[:services]["opentox-toxcreate"]
+ #Capybara.current_driver = :akephalos
+ visit File.join(CONFIG[:services]["opentox-toxcreate"], "create")
assert page.has_content?('Upload training data')
attach_file('file', "./data/multi_cell_call.csv")
click_on "Create model"
end
- def test_09_kazius
- Capybara.current_driver = :akephalos
+ def test_10_kazius
+ #Capybara.current_driver = :akephalos
#login(@browser, @user, @password)
- visit CONFIG[:services]["opentox-toxcreate"]
+ visit File.join(CONFIG[:services]["opentox-toxcreate"], "create")
assert page.has_content?('Upload training data')
attach_file('file', "./data/kazius.csv")
# wait until validation is completed
# check results (links, reports, results)
puts @browser.url
end
-
- def test_10_parallel_models
- #login(@browser, @user, @password)
- 10.times do
- visit CONFIG[:services]["opentox-toxcreate"]
+
+ def test_11_parallel_models
+ 5.times do
+ visit File.join(CONFIG[:services]["opentox-toxcreate"], "create")
assert page.has_content?('Upload training data')
- attach_file('file', "./data/multi_cell_call.csv")
+ attach_file('file', "./data/hamster_carcinogenicity.csv")
click_on "Create model"
end
+ while (first(".model_status").has_no_content?("Completed") and first(".model_status").has_no_content?("Error")) do
+ sleep 1
+ end
+ assert first(".model_status").has_content?("Completed")
+ end
+
+ def test_12_delete_parallel_models
+ 5.times do
+ visit File.join(CONFIG[:services]["opentox-toxcreate"], "models")
+ click_on "delete"
+ page.evaluate_script('window.confirm = function() { return true; }')
+ #sleep 5
+ end
+ sleep 5
+ visit File.join(CONFIG[:services]["opentox-toxcreate"], "models")
+ while page.has_no_content? "There are currently no models" do
+ sleep 1
+ end
+ assert page.has_content? "There are currently no models"
end
+=begin
# raises capybara errors, but gui works from browser
- def test_11_toxcreate_sdf # works only with akephalos
+ def test_12_toxcreate_sdf # works only with akephalos
Capybara.current_driver = :akephalos
#login(@browser, @user, @password)
visit CONFIG[:services]["opentox-toxcreate"]
@@ -186,14 +154,4 @@ class ToxCreateTest < Test::Unit::TestCase
end
=end
-
-=begin
-def login(browser, user, password)
- browser.goto File.join(CONFIG[:services]["opentox-toxcreate"], "login")
- browser.text_field(:id, "username").set(user)
- browser.text_field(:id, "password").set(password)
- browser.button(:value, "Login").click
-end
-
-=end
end
diff --git a/transform.rb b/transform.rb
index a00f87d..5754393 100644
--- a/transform.rb
+++ b/transform.rb
@@ -2,54 +2,207 @@ require 'rubygems'
require 'opentox-ruby'
require 'test/unit'
+class Float
+ def round_to(x)
+ (self * 10**x).round.to_f / 10**x
+ end
+end
class TransformTest < Test::Unit::TestCase
-def test_mlr
- 2.times {
- n_prop = [ [1,1], [2,2], [3,3] ] # erste WH
- acts = [ 3,2,3 ] # should yield a constant y=2.8
- sims = [ 4,2,4 ] # move constant closer to 3.0
- q_prop = [0.5,0.5] # extrapolation
- params={:n_prop => n_prop, :q_prop => q_prop, :sims => sims, :acts => acts}
-
- prediction = OpenTox::Algorithm::Neighbors.mlr(params)
- assert_in_delta prediction, 2.8, 1.0E-10 # small deviations, don't know why
-
- q_prop = [1.5,1.5] # interpolation
- prediction = OpenTox::Algorithm::Neighbors.mlr(params)
- assert_in_delta prediction, 2.8, 1.0E-10 # small deviations, don't know why
- }
-end
+ #def test_mlr
+ # 2.times {
+ # n_prop = [ [1,1], [2,2], [3,3] ] # erste WH
+ # acts = [ 3,2,3 ] # should yield a constant y=2.8
+ # sims = [ 4,2,4 ] # move constant closer to 3.0
+ # q_prop = [0.5,0.5] # extrapolation
+ # params={:n_prop => n_prop, :q_prop => q_prop, :sims => sims, :acts => acts}
+ #
+ # prediction = OpenTox::Algorithm::Neighbors.mlr(params)
+ # assert_in_delta prediction, 2.8, 1.0E-10 # small deviations, don't know why
+ #
+ # q_prop = [1.5,1.5] # interpolation
+ # prediction = OpenTox::Algorithm::Neighbors.mlr(params)
+ # assert_in_delta prediction, 2.8, 1.0E-10 # small deviations, don't know why
+ # }
+ #end
+
+ def test_pca
+
+ d = GSL::Matrix.alloc([1.0, -5, 1.1, 2.0, -5, 1.9, 3.0, -5, 3.3], 3, 3) # 2nd col is const -5, gets removed
+ rd = GSL::Matrix.alloc([1.0, 1.1, 1.9, 2.0, 3.1, 3.2], 3, 2)
+ td = GSL::Matrix.alloc([-1.4142135623731, -0.14142135623731, 1.5556349186104],3,1)
+ ev = GSL::Matrix.alloc([0.707106781186548, 0.707106781186548], 2, 1)
+
+ # Lossy
+ 2.times do # repeat to ensure idempotency
+ pca = OpenTox::Transform::PCA.new(d, 0.05)
+ assert_equal pca.data_matrix, d
+ assert_equal pca.data_transformed_matrix, td
+ assert_equal pca.transform(d), td
+ assert_equal pca.eigenvector_matrix, ev
+ assert_equal pca.restore, rd
+ end
+
+ rd = GSL::Matrix.alloc([1.0, 1.1, 2.0, 1.9, 3.0, 3.3], 3, 2) # 2nd col of d is const -5, gets removed on rd
+ td = GSL::Matrix.alloc([-1.4142135623731, -7.84962372879505e-17, -0.14142135623731, -0.14142135623731, 1.5556349186104, 0.141421356237309],3,2)
+ ev = GSL::Matrix.alloc([0.707106781186548, -0.707106781186548, 0.707106781186548, 0.707106781186548], 2, 2)
+
+ # Lossless
+ 2.times do
+ pca = OpenTox::Transform::PCA.new(d, 0.0)
+ assert_equal pca.data_matrix, d
+ assert_equal pca.data_transformed_matrix, td
+ assert_equal pca.transform(d), td
+ assert_equal pca.eigenvector_matrix, ev
+ assert_equal pca.restore, rd
+ end
+
+ rd = GSL::Matrix.alloc([1.0, 1.1, 1.9, 2.0, 3.1, 3.2], 3, 2)
+ td = GSL::Matrix.alloc([-1.4142135623731, -0.14142135623731, 1.5556349186104],3,1)
+ ev = GSL::Matrix.alloc([0.707106781186548, 0.707106781186548], 2, 1)
+ # Lossy, but using maxcols constraint
+ 2.times do
+ pca = OpenTox::Transform::PCA.new(d, 0.0, 1) # 1 column
+ assert_equal pca.data_matrix, d
+ assert_equal pca.data_transformed_matrix, td
+ assert_equal pca.transform(d), td
+ assert_equal pca.eigenvector_matrix, ev
+ assert_equal pca.restore, rd
+ end
+
+
+ end
+
+ def test_svd
+
+ m = GSL::Matrix[
+ [5,5,0,5],
+ [5,0,3,4],
+ [3,4,0,3],
+ [0,0,5,3],
+ [5,4,4,5],
+ [5,4,5,5]
+ ]
+
+
+ foo = GSL::Matrix[[5,5,3,0,5,5]]
+ bar = GSL::Matrix[[5,4,5,5]]
+
+
+
+ # AutoScale (mean and center) to improve on representation
+ nr_cases, nr_features = m.size1, m.size2
+ (0..nr_features-1).each { |i|
+ autoscaler = OpenTox::Transform::AutoScale.new(m.col(i))
+ m.col(i)[0..nr_cases-1] = autoscaler.vs
+ bar.col(i)[0..0] = autoscaler.transform bar.col(i)
+ }
+ autoscaler = OpenTox::Transform::AutoScale.new(foo.transpose.col(0))
+ foo = GSL::Matrix[autoscaler.vs]
+
+
+ #puts
+ #puts m.to_a.collect { |r| r.collect{ |v| sprintf("%.2f", v) }.join(", ") }.join("\n")
+ #puts
+ #puts foo.to_a.collect { |r| r.collect{ |v| sprintf("%.2f", v) }.join(", ") }.join("\n")
+ #puts
+ #puts bar.to_a.collect { |r| r.collect{ |v| sprintf("%.2f", v) }.join(", ") }.join("\n")
+
+
+
+ # run SVD
+ svd = OpenTox::Algorithm::Transform::SVD.new m, 0.2
+ #puts
+ #puts svd.restore.to_a.collect { |r| r.collect{ |v| sprintf("%.2f", v) }.join(", ") }.join("\n")
+
+
+ #puts
+ #puts svd.data_transformed_matrix.to_a.collect { |r| r.collect{ |v| sprintf("%.2f", v) }.join(", ") }.join("\n")
+
+ # instance transform
+ bar = svd.transform bar # alias for svd.transform_instance bar
+ sim = []
+ svd.uk.each_row { |x|
+ sim << OpenTox::Algorithm::Similarity.cosine_num(x,bar.row(0))
+ }
+
+ # # # NO AUTOSCALE
+ #assert_equal sim[0].round_to(3), 0.346
+ #assert_equal sim[1].round_to(3), 0.966
+ #assert_equal sim[2].round_to(3), 0.282
+ #assert_equal sim[3].round_to(3), 0.599
+ #assert_equal sim[4].round_to(3), 0.975
+ #assert_equal sim[5].round_to(3), 1.000
+
+ # # # AUTOSCALE
+ assert_equal sim[0].round_to(3), -0.115
+ assert_equal sim[1].round_to(3), 0.425
+ assert_equal sim[2].round_to(3), -0.931
+ assert_equal sim[3].round_to(3), -0.352
+ assert_equal sim[4].round_to(3), 0.972
+ assert_equal sim[5].round_to(3), 1.000
+
+
+ # feature transform, only for demonstration of concept
+ foo = svd.transform_feature foo
+ sim = []
+ svd.vk.each_row { |x|
+ sim << OpenTox::Algorithm::Similarity.cosine_num(x,foo.row(0))
+ }
+
+ # # # NO AUTOSCALE
+ #assert_equal sim[0].round_to(3), 1.000
+ #assert_equal sim[1].round_to(3), 0.874
+ #assert_equal sim[2].round_to(3), 0.064
+ #assert_equal sim[3].round_to(3), 0.895
+
+ # # # AUTOSCALE
+ assert_equal sim[0].round_to(3), 1.000
+ assert_equal sim[1].round_to(3), 0.705
+ assert_equal sim[2].round_to(3), 0.023
+ assert_equal sim[3].round_to(3), 0.934
+
+ end
+
+ def test_logas
+
+ d1 = [ 1,2,3 ].to_gv
+ d2 = [ -1,0,1 ].to_gv
+ d3 = [ -2,3,8 ].to_gv
+ d4 = [ -20,30,80 ].to_gv
+ d5 = [ 0.707, 0.7071].to_gv
+
+ d1la = [ -1.31668596949013, 0.211405021140643, 1.10528094834949 ].to_gv
+ d2la = d1la
+ d3la = [ -1.37180016053906, 0.388203523926062, 0.983596636612997 ].to_gv
+ d4la = [ -1.40084731572532, 0.532435269814955, 0.868412045910369 ].to_gv
+ d5la = [ -1.0, 1.0 ].to_gv
+
+ 2.times {
+
+ logas = OpenTox::Transform::LogAutoScale.new(d1)
+ assert_equal logas.vs, d1la
+ assert_equal logas.restore(logas.vs), d1
+
+ logas = OpenTox::Transform::LogAutoScale.new(d2)
+ assert_equal logas.vs, d2la
+ assert_equal logas.restore(logas.vs), d2
+
+ logas = OpenTox::Transform::LogAutoScale.new(d3)
+ assert_equal logas.vs, d3la
+ assert_equal logas.restore(logas.vs), d3
+
+ logas = OpenTox::Transform::LogAutoScale.new(d4)
+ assert_equal logas.vs, d4la
+ assert_equal logas.restore(logas.vs), d4
-# def test_pca
-#
-# d = GSL::Matrix.alloc([1,1.1,2,1.9,3,3.3], 3, 2)
-# td = GSL::Matrix.alloc([-1.3421074161875, -0.127000127000191, 1.46910754318769],3,1)
-# ev = GSL::Matrix.alloc([0.707106781186548, 0.707106781186548], 2, 1)
-# rd = GSL::Matrix.alloc([1.05098674493306, 1.043223563717, 1.91019734898661, 2.0, 3.03881590608033, 3.256776436283], 3, 2)
-#
-# # Lossy
-# 2.times do # repeat to ensure idempotency
-# pca = OpenTox::Algorithm::Transform::PCA.new(d, 0.05)
-# assert_equal pca.data_matrix, d
-# assert_equal pca.data_transformed_matrix, td
-# assert_equal pca.eigenvector_matrix, ev
-# assert_equal pca.restore, rd
-# end
-#
-# td = GSL::Matrix.alloc([-1.3421074161875, 0.0721061461855949, -0.127000127000191, -0.127000127000191, 1.46910754318769, 0.0548939808145955],3,2)
-# ev = GSL::Matrix.alloc([0.707106781186548, -0.707106781186548, 0.707106781186548, 0.707106781186548], 2, 2)
-#
-# # Lossless
-# 2.times do
-# pca = OpenTox::Algorithm::Transform::PCA.new(d, 0.0)
-# assert_equal pca.data_matrix, d
-# assert_equal pca.data_transformed_matrix, td
-# assert_equal pca.eigenvector_matrix, ev
-# assert_equal pca.restore, d
-# end
-#
-# end
+ logas = OpenTox::Transform::LogAutoScale.new(d5)
+ assert_equal logas.vs, d5la
+ assert_equal logas.restore(logas.vs), d5
+
+ }
+
+ end
end
diff --git a/validation.rb b/validation.rb
index 06254c3..159bf8e 100644
--- a/validation.rb
+++ b/validation.rb
@@ -19,8 +19,7 @@ end
class ValidationTest < Test::Unit::TestCase
@@delete = true
- #@@feature_types = ["bbrc", "last"]
- @@feature_types = ["bbrc"]
+ @@hamster_cv_feature_types = ["bbrc", "last"]
@@qmrf_test = true
@@data = []
@@data << { :type => :crossvalidation,
@@ -37,7 +36,8 @@ class ValidationTest < Test::Unit::TestCase
:test_data => "http://apps.ideaconsult.net:8080/ambit2/dataset/435293?page=30&pagesize=10",
:feat => "http://apps.ideaconsult.net:8080/ambit2/feature/533748",
:info => "http://apps.ideaconsult.net:8080/ambit2/dataset/435293?page=0&pagesize=300" }
- @@files = { File.new("data/hamster_carcinogenicity.csv") => :crossvalidation,
+ @@files = {
+ File.new("data/hamster_carcinogenicity.csv") => :crossvalidation,
#File.new("data/hamster_carcinogenicity.mini.csv") => :crossvalidation,
#File.new("data/EPAFHM.csv") => :crossvalidation,
File.new("data/EPAFHM.mini.csv") => :crossvalidation,
@@ -69,7 +69,7 @@ class ValidationTest < Test::Unit::TestCase
if @@delete
[:data, :train_data, :test_data].each do |d|
@@data.each do |data|
- OpenTox::Dataset.find(data[d],@@subjectid).delete(@@subjectid) if data[d] and data[:delete] and OpenTox::Dataset.exist?(data[d])
+ OpenTox::Dataset.find(data[d],@@subjectid).delete(@@subjectid) if data[d] and data[:delete] and OpenTox::Dataset.exist?(data[d], @@subjectid)
end
end
@@vs.each{|v| v.delete(@@subjectid)} if defined?@@vs
@@ -91,7 +91,7 @@ class ValidationTest < Test::Unit::TestCase
def test_training_test_split
- @@vs = []
+ @@vs = [] unless defined?@@vs
@@data.each do |data|
if data[:type]==:split_validation
puts "test_training_test_split "+data[:info].to_s
@@ -112,7 +112,7 @@ class ValidationTest < Test::Unit::TestCase
def t.waiting_for(task_uri); end
v = OpenTox::Validation.create_training_test_split(p, @@subjectid, t)
assert v.uri.uri?
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
OpenTox::Validation.find(v.uri)
end
@@ -120,6 +120,7 @@ class ValidationTest < Test::Unit::TestCase
v = OpenTox::Validation.find(v.uri, @@subjectid)
assert_valid_date v
assert v.uri.uri?
+ assert_prob_correct(v)
model = v.metadata[OT.model]
assert model.uri?
v_list = OpenTox::Validation.list( {:model => model} )
@@ -133,7 +134,7 @@ class ValidationTest < Test::Unit::TestCase
def test_training_test_validation
- @@vs = []
+ @@vs = [] unless defined?@@vs
@@data.each do |data|
if data[:type]==:training_test_validation
puts "test_training_test_validation "+data[:info].to_s
@@ -153,7 +154,7 @@ class ValidationTest < Test::Unit::TestCase
def t.waiting_for(task_uri); end
v = OpenTox::Validation.create_training_test_validation(p, @@subjectid, t)
assert v.uri.uri?
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
OpenTox::Validation.find(v.uri)
end
@@ -161,6 +162,7 @@ class ValidationTest < Test::Unit::TestCase
v = OpenTox::Validation.find(v.uri, @@subjectid)
assert_valid_date v
assert v.uri.uri?
+ assert_prob_correct(v)
model = v.metadata[OT.model]
assert model.uri?
v_list = OpenTox::Validation.list( {:model => model} )
@@ -180,16 +182,17 @@ class ValidationTest < Test::Unit::TestCase
puts "test_validation_report"
assert defined?v,"no validation defined"
assert_kind_of OpenTox::Validation,v
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
OpenTox::ValidationReport.create(v.uri)
end
end
report = OpenTox::ValidationReport.find_for_validation(v.uri,@@subjectid)
- assert report==nil,"report already exists for validation\nreport: "+(report ? report.uri.to_s : "")+"\nvalidation: "+v.uri.to_s
- report = OpenTox::ValidationReport.create(v.uri,@@subjectid)
+ assert_nil report,"report already exists for validation\nreport: "+(report ? report.uri.to_s : "")+"\nvalidation: "+v.uri.to_s
+ params = {:min_confidence => 0.05}
+ report = OpenTox::ValidationReport.create(v.uri,params,@@subjectid)
assert report.uri.uri?
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
OpenTox::ValidationReport.find(report.uri)
end
@@ -225,7 +228,8 @@ class ValidationTest < Test::Unit::TestCase
@@cv_identifiers = []
@@data.each do |data|
if data[:type]==:crossvalidation
- @@feature_types.each do |fminer|
+ @@hamster_cv_feature_types.each do |fminer|
+ next unless (fminer==@@hamster_cv_feature_types[0] or data[:info].to_s =~ /hamster_carcinogenicity.csv/)
puts "test_crossvalidation "+data[:info].to_s+" "+fminer
p = {
:dataset_uri => data[:data],
@@ -245,7 +249,7 @@ class ValidationTest < Test::Unit::TestCase
def t.waiting_for(task_uri); end
cv = OpenTox::Crossvalidation.create(p, @@subjectid, t)
assert cv.uri.uri?
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
OpenTox::Crossvalidation.find(cv.uri)
end
@@ -253,13 +257,14 @@ class ValidationTest < Test::Unit::TestCase
cv = OpenTox::Crossvalidation.find(cv.uri, @@subjectid)
assert_valid_date cv
assert cv.uri.uri?
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
cv.statistics(cv)
end
end
stats_val = cv.statistics(@@subjectid)
assert_kind_of OpenTox::Validation,stats_val
+ assert_prob_correct(stats_val)
algorithm = cv.metadata[OT.algorithm]
assert algorithm.uri?
@@ -299,7 +304,7 @@ class ValidationTest < Test::Unit::TestCase
#assert_rest_call_error OpenTox::NotFoundError do
# OpenTox::CrossvalidationReport.find_for_crossvalidation(cv.uri)
#end
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
OpenTox::CrossvalidationReport.create(cv.uri)
end
@@ -307,7 +312,7 @@ class ValidationTest < Test::Unit::TestCase
assert OpenTox::CrossvalidationReport.find_for_crossvalidation(cv.uri,@@subjectid)==nil
report = OpenTox::CrossvalidationReport.create(cv.uri,@@subjectid)
assert report.uri.uri?
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
OpenTox::CrossvalidationReport.find(report.uri)
end
@@ -334,16 +339,18 @@ class ValidationTest < Test::Unit::TestCase
assert_kind_of OpenTox::Crossvalidation,@@cvs[j]
hash = { @@cv_identifiers[i] => [@@cvs[i].uri],
@@cv_identifiers[j] => [@@cvs[j].uri] }
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
- OpenTox::AlgorithmComparisonReport.create hash,@@subjectid
+ OpenTox::AlgorithmComparisonReport.create hash,{}
end
end
assert OpenTox::AlgorithmComparisonReport.find_for_crossvalidation(@@cvs[i].uri,@@subjectid)==nil
assert OpenTox::AlgorithmComparisonReport.find_for_crossvalidation(@@cvs[j].uri,@@subjectid)==nil
- report = OpenTox::AlgorithmComparisonReport.create hash,@@subjectid
+
+ params = {:ttest_significance => 0.95, :ttest_attributes => "real_runtime,percent_unpredicted", :max_num_predictions => 5}
+ report = OpenTox::AlgorithmComparisonReport.create hash,params,@@subjectid
assert report.uri.uri?
- if @@subjectid
+ if AA_SERVER
assert_rest_call_error OpenTox::NotAuthorizedError do
OpenTox::AlgorithmComparisonReport.find(report.uri)
end
@@ -412,14 +419,16 @@ class ValidationTest < Test::Unit::TestCase
# checks RestCallError type
def assert_rest_call_error( ex )
- if ex==OpenTox::NotAuthorizedError and @@subjectid==nil
+ if ex==OpenTox::NotAuthorizedError and AA_SERVER==nil
puts "AA disabled: skipping test for not authorized"
return
end
begin
yield
+ assert false,"no rest-call error thrown"
rescue OpenTox::RestCallError => e
- raise "error Report of RestCallError is no errorReport: "+e.errorCause.class.to_s+":\n"+e.errorCause.to_yaml unless e.errorCause.is_a?(OpenTox::ErrorReport)
+ raise "error Report of RestCallError is no errorReport: "+
+ e.errorCause.class.to_s+":\n"+e.errorCause.to_yaml unless e.errorCause.is_a?(OpenTox::ErrorReport)
report = e.errorCause
while report.errorCause
report = report.errorCause
@@ -441,6 +450,18 @@ class ValidationTest < Test::Unit::TestCase
assert time>Time.new-(10*60),opentox_object.uri.to_s+" took longer than 10 minutes "+time.to_s
=end
end
+
+ def assert_prob_correct( validation )
+ class_stats = validation.metadata[OT.classificationStatistics]
+ if class_stats != nil
+ class_value_stats = class_stats[OT.classValueStatistics]
+ class_value_stats.each do |cs|
+ #puts cs[OT.positivePredictiveValue]
+ #puts validation.probabilities(0,cs[OT.classValue]).inspect
+ assert cs[OT.positivePredictiveValue]==validation.probabilities(0,cs[OT.classValue],@@subjectid)[:probs][cs[OT.classValue]]
+ end
+ end
+ end
# hack to have a global_setup and global_teardown
def teardown
@@ -457,4 +478,3 @@ class ValidationTest < Test::Unit::TestCase
end
-