From 23ecfc6fa5ae4913e5cd17b7d58432d1f88d780c Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Mon, 10 Aug 2015 09:48:57 +0200 Subject: transfer to new git project started --- VERSION | 2 +- bin/opentox-client-install | 63 - doc/dsspeed.md | 181 - lib/authorization.rb | 378 - lib/compound.rb | 40 +- lib/dataset.rb | 247 +- lib/descriptor.rb | 253 + lib/error.rb | 79 +- lib/feature.rb | 70 +- lib/format-conversion.rb | 406 - lib/lazar.rb | 46 + lib/model.rb | 56 - lib/opentox-client.rb | 52 - lib/otlogger.rb | 47 - lib/policy.rb | 354 - lib/task.rb | 142 - lib/templates/default_guest_policy.xml | 53 - lib/templates/default_policy.xml | 53 - lib/unique_descriptors.rb | 120 + lib/validation.rb | 348 - opentox-client.gemspec | 34 - test/compound.rb | 93 + test/data/CPDBAS_v5c_1547_29Apr2008part.sdf | 13553 +++++++++++++++++++ .../CPDBAS_v5d_20Nov2008_mouse_TD50.csv | 436 + .../CPDBAS_v5d_20Nov2008_rat_TD50.csv | 568 + .../DSSTox_Carcinogenic_Potency_DBS_Hamster.csv | 87 + .../DSSTox_Carcinogenic_Potency_DBS_Mouse.csv | 978 ++ ...STox_Carcinogenic_Potency_DBS_MultiCellCall.csv | 1120 ++ ...nic_Potency_DBS_MultiCellCall_no_duplicates.csv | 1113 ++ ...SSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv | 850 ++ ...enic_Potency_DBS_Mutagenicity_no_duplicates.csv | 829 ++ .../DSSTox_Carcinogenic_Potency_DBS_Rat.csv | 1198 ++ ...Tox_Carcinogenic_Potency_DBS_SingleCellCall.csv | 1505 ++ test/data/EPAFHM.csv | 618 + test/data/EPAFHM.medi.csv | 100 + test/data/EPAFHM.mini.csv | 22 + ...v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv | 581 + ...FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv | 1217 ++ test/data/ISSCAN-multi.csv | 59 + test/data/LOAEL_log_mg_corrected_smiles.csv | 568 + test/data/LOAEL_log_mmol_corrected_smiles.csv | 568 + test/data/acetaldehyde.sdf | 14 + test/data/boiling_points.ext.sdf | 11460 ++++++++++++++++ test/data/cpdb_100.csv | 101 + test/data/hamster_carcinogenicity.csv | 86 + .../hamster_carcinogenicity.mini.bool_float.csv | 11 + .../data/hamster_carcinogenicity.mini.bool_int.csv | 11 + .../hamster_carcinogenicity.mini.bool_string.csv | 11 + test/data/hamster_carcinogenicity.mini.csv | 11 + test/data/hamster_carcinogenicity.ntriples | 618 + test/data/hamster_carcinogenicity.sdf | 2805 ++++ test/data/hamster_carcinogenicity.xls | Bin 0 -> 12288 bytes test/data/hamster_carcinogenicity.yaml | 352 + test/data/hamster_carcinogenicity_with_errors.csv | 88 + test/data/kazius.csv | 4070 ++++++ test/data/multi_cell_call.csv | 1067 ++ test/data/multi_cell_call_no_dup.csv | 1057 ++ test/data/multicolumn.csv | 8 + test/data/rat_feature_dataset.csv | 1179 ++ test/data/wrong_dataset.csv | 8 + test/dataset-long.rb | 116 + test/dataset.rb | 199 + test/error.rb | 24 + test/feature.rb | 65 + test/setup.rb | 6 + 65 files changed, 50043 insertions(+), 2411 deletions(-) delete mode 100755 bin/opentox-client-install delete mode 100644 doc/dsspeed.md delete mode 100644 lib/authorization.rb create mode 100644 lib/descriptor.rb delete mode 100644 lib/format-conversion.rb create mode 100644 lib/lazar.rb delete mode 100644 lib/model.rb delete mode 100644 lib/opentox-client.rb delete mode 100644 lib/otlogger.rb delete mode 100644 lib/policy.rb delete mode 100644 lib/task.rb delete mode 100644 lib/templates/default_guest_policy.xml delete mode 100644 lib/templates/default_policy.xml create mode 100644 lib/unique_descriptors.rb delete mode 100644 lib/validation.rb delete mode 100644 opentox-client.gemspec create mode 100644 test/compound.rb create mode 100644 test/data/CPDBAS_v5c_1547_29Apr2008part.sdf create mode 100644 test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv create mode 100644 test/data/EPAFHM.csv create mode 100644 test/data/EPAFHM.medi.csv create mode 100644 test/data/EPAFHM.mini.csv create mode 100644 test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv create mode 100644 test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv create mode 100644 test/data/ISSCAN-multi.csv create mode 100644 test/data/LOAEL_log_mg_corrected_smiles.csv create mode 100644 test/data/LOAEL_log_mmol_corrected_smiles.csv create mode 100644 test/data/acetaldehyde.sdf create mode 100644 test/data/boiling_points.ext.sdf create mode 100644 test/data/cpdb_100.csv create mode 100644 test/data/hamster_carcinogenicity.csv create mode 100644 test/data/hamster_carcinogenicity.mini.bool_float.csv create mode 100644 test/data/hamster_carcinogenicity.mini.bool_int.csv create mode 100644 test/data/hamster_carcinogenicity.mini.bool_string.csv create mode 100644 test/data/hamster_carcinogenicity.mini.csv create mode 100644 test/data/hamster_carcinogenicity.ntriples create mode 100644 test/data/hamster_carcinogenicity.sdf create mode 100644 test/data/hamster_carcinogenicity.xls create mode 100644 test/data/hamster_carcinogenicity.yaml create mode 100644 test/data/hamster_carcinogenicity_with_errors.csv create mode 100644 test/data/kazius.csv create mode 100644 test/data/multi_cell_call.csv create mode 100644 test/data/multi_cell_call_no_dup.csv create mode 100644 test/data/multicolumn.csv create mode 100644 test/data/rat_feature_dataset.csv create mode 100644 test/data/wrong_dataset.csv create mode 100644 test/dataset-long.rb create mode 100644 test/dataset.rb create mode 100644 test/error.rb create mode 100644 test/feature.rb create mode 100644 test/setup.rb diff --git a/VERSION b/VERSION index 274edc4..9ae0833 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -1.0.0pre1 +1.0.0beta1 diff --git a/bin/opentox-client-install b/bin/opentox-client-install deleted file mode 100755 index 125db43..0000000 --- a/bin/opentox-client-install +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh - -# Installs Opentox Webservice. -# Author: Christoph Helma, Andreas Maunz. - -SELF=$(basename $0 -install) -[ "`id -u`" = "0" ] && echo "This script must be run as non-root." 1>&2 && exit 1 - -SILENT=false -if [ -n "$1" ] -then - if [ "$1" = "silent" ] - then - SILENT=true - fi -fi - -if [ $SILENT = false ]; then - echo - echo "Welcome to service installation ( to continue)." - read delete_me -fi - -# check wd is root of service -DIR=`pwd` -if echo $DIR | grep "$SELF/bin" >/dev/null 2>&1 ; then cd ..; fi - -# # # Boot the script - -# load base config, helper funs, environment -OT_CONFIG_DIR="$HOME/.opentox" -! [ -f "$OT_CONFIG_DIR/config/install/config.sh" ] && echo "config.sh not found." 1>&2 && exit 1 || . $OT_CONFIG_DIR/config/install/config.sh -! [ -f "$OT_PREFIX/install/utils.sh" ] && echo "utils.sh not found." 1>&2 && exit 1 || . $OT_PREFIX/install/utils.sh -[ -f $OT_CONFIG_DIR/opentox-ui.sh ] && . $OT_CONFIG_DIR/opentox-ui.sh # should have been done by user already -RUBY_DIR="$HOME/.rbenv/versions/$RUBY_NUM_VER" - - -# config -[ -f $OT_CONFIG_DIR/config/$SELF.rb ] || touch $OT_CONFIG_DIR/config/$SELF.rb -if ! cat "$OT_CONFIG_DIR/config/$SELF.rb" | grep "default.rb">/dev/null 2>&1; then echo 'require_relative "default.rb"' >> $OT_CONFIG_DIR/config/$SELF.rb; fi - - -# # # Install - -check_utils "rbenv find" -check_log $SELF - -# Adjust ruby version here! -RUBY_NUM_VER="2.0.0-p481" - -# ruby -install_ruby - -# self -echo -install_with_bundler - -if [ $SILENT = false ]; then - notify -fi - -# return to wd -cd "$DIR" diff --git a/doc/dsspeed.md b/doc/dsspeed.md deleted file mode 100644 index 9f04efd..0000000 --- a/doc/dsspeed.md +++ /dev/null @@ -1,181 +0,0 @@ -Filename: `dsspeed.pdf` -Description: A benchmark comparison of different dataset implementations. -Author: Andreas Maunz `` -Date: 10/2012 - -Some experiments made on branch `development`, using a VirtualBox VM (2 CPU, 2G of RAM), Debian 6.0.5, 64bit. - -# Dataset Creation - -Storing a dataset at the 4store backend. - -## Generating and Storing Triples. - -Implementation with querying the `/compound` service for compound URIs. - - date - task=`curl -X POST \ - -F "file=@/home/am/opentox-ruby/opentox-test/test/data/kazius.csv;type=text/csv" - http://localhost:8083/dataset 2>/dev/null` - get_result $task - date - -Timings for uploading the Kazius dataset (>4000 compounds. Repeated three times, median reported): - - Sat Nov 3 11:10:04 CET 2012 - http://localhost:8083/dataset/6a92fbf1-9c46-4c72-a487-365589c1210d - Sat Nov 3 11:10:41 CET 2012 - -Uploading takes 37s. This time is consumed by the workflow as follows: - -- Compound Triples: 33.236s (89.8 %) -- Value Triples: 1.052s (0.03 %) -- Other Triples: <1s (<0.03 %) -- 4store upload: <3s (<0.1 %) - -Based on these results I suggest to avoid querying the compound service. - - - -# Dataset Read-In - -Populating an `OpenTox::Dataset` object in memory, by reading from the 4store backend. - -## Request per row - -Implementation with one query for data entries **per compound**. - - @compounds.each_with_index do |compound,i| - query = RDF::Query.new do - pattern [:data_entry, RDF::OLO.index, i] - pattern [:data_entry, RDF::OT.values, :values] - pattern [:values, RDF::OT.feature, :feature] - pattern [:feature, RDF::OLO.index, :feature_idx] - pattern [:values, RDF::OT.value, :value] - end - values = query.execute(@rdf).sort_by{|s| s.feature_idx}.collect do |s| - (numeric_features[s.feature_idx] and s.value.to_s != "") ? \ - s.value.to_s.to_f : s.value.to_s - end - @data_entries << values.collect{|v| v == "" ? nil : v} - end - -Timings for reading a BBRC feature dataset (85 compounds, 53 features. Repeated three times, median reported): - - user system total real - ds reading 6.640000 0.090000 6.730000 ( 7.429505) - - -## Single Table - -Now some optimized versions that retrieve entries all at once. A few variables have been renamed for clarity in the query: - - query = RDF::Query.new do - # compound index: now a free variable - pattern [:data_entry, RDF::OLO.index, :cidx] - pattern [:data_entry, RDF::OT.values, :vals] - pattern [:vals, RDF::OT.feature, :f] - pattern [:f, RDF::OLO.index, :fidx] - pattern [:vals, RDF::OT.value, :val] - end - -Also `RDF::Query::Solutions#order_by` is used instead of the generic `Enumerable#sort_by`, which may have advantages (not tested seperately). - -### 'Row Slicing' Version - -Results are sorted by compound, then by feature. The long array is sliced into rows. - - @data_entries = query.execute(@rdf).order_by(:cidx, :fidx).collect { |entry| - entry.val.to_s.blank? ? nil : \ - (numeric_features[entry.fidx] ? entry.val.to_s.to_f : entry.val.to_s) - }.each_slice(@features.size).to_a - -Timings: - - user system total real - ds reading 3.850000 0.090000 3.940000 ( 4.643435) - -### 'Fill Table' Version - -Modification of 'Row Slicing' that avoids lookup operations where possible. Also pre-allocates `@data_entries`. - - clim=(@compounds.size-1) - cidx=0 - fidx=0 - num=numeric_features[fidx] - @data_entries = \ - (Array.new(@compounds.size*@features.size)).each_slice(@features.size).to_a - # order by feature index as to compute numeric status less frequently - query.execute(@rdf).order_by(:fidx, :cidx).each { |entry| - val = entry.val.to_s - unless val.blank? - @data_entries[cidx][fidx] = (num ? val.to_f : val) - end - if (cidx < clim) - cidx+=1 - else - cidx=0 - fidx+=1 - num=numeric_features[fidx] - end - } - -Timings: - - user system total real - ds reading 3.820000 0.040000 3.860000 ( 4.540800) - -### 'SPARQL' Version - -Modification of 'Fill Table' that loads data entries via SPARQL, not RDF query. - - sparql = "SELECT ?value FROM <#{uri}> WHERE { - ?data_entry <#{RDF::OLO.index}> ?cidx ; - <#{RDF::OT.values}> ?v . - ?v <#{RDF::OT.feature}> ?f; - <#{RDF::OT.value}> ?value . - ?f <#{RDF::OLO.index}> ?fidx. - } ORDER BY ?fidx ?cidx" - -Timings: - - user system total real -ds reading 1.690000 0.050000 1.740000 ( 2.362236) - - -## Dataset Tests - -Test runtimes changed as follows: - -Test old 'Row Slicing' 'SPARQL' ----------------- ------- ------------- -------- -dataset.rb 6.998s 7.406s 6.341s -dataset_large.rb 64.230s 25.231s 25.071 - -Table: Runtimes - - -### Conclusions - -In view of the results I implemented the 'SPARQL' version. - - -### Note - -A further modification that avoids querying compounds separately made runtimes much worse again. -The idea was to get the compound together with each data entry: - - ######## - -One would add compounds to `@compounds` only for the first run through column no '1'. - diff --git a/lib/authorization.rb b/lib/authorization.rb deleted file mode 100644 index b530815..0000000 --- a/lib/authorization.rb +++ /dev/null @@ -1,378 +0,0 @@ -module OpenTox - - if defined?($aa) and $aa.has_key?(:uri) and !$aa[:uri].nil? - AA = $aa[:uri] - else - AA = "https://opensso.in-silico.ch" #if not set in .opentox/conf/[SERVICE].rb - end - - #Module for Authorization and Authentication - #@example Authentication - # require "opentox-client" - # OpenTox::Authorization::AA = "https://opensso.in-silico.ch" #if not set in .opentox/conf/[SERVICE].rb - # OpenTox::Authorization.authenticate("username", "password") - # puts OpenTox::Authorization.authorize("http://example.uri/testpath/", "GET") - #@see http://www.opentox.org/dev/apis/api-1.2/AA OpenTox A&A API 1.2 specification - - module Authorization - - #Helper Class to create and send default policies out of xml templates - #@example Creating a default policy to a URI - # aa=OpenTox::Authorization::Helper.new - # xml=aa.get_xml('http://uri....') - # OpenTox::Authorization.create_policy(xml) - - class Helper - attr_accessor :user, :policy - - #Generates an AuthorizationHelper object - requires subjectid - # @param [String] subjectid - def initialize - @user = Authorization.get_user - @policy = Policies.new() - end - - #Cleans Policies of AuthorizationHelper object and loads default xml file into policy attribute - #set uri and user, returns Policyfile(XML) for open-sso - # @param uri [String] URI to create a policy for - def get_xml(uri) - @policy.drop_policies - @policy.load_default_policy(@user, uri) - return @policy.to_xml - end - - #Loads and sends Policyfile(XML) to open-sso server - # @param uri [String] URI to create a policy for - def send(uri) - xml = get_xml(uri) - ret = false - ret = Authorization.create_policy(xml) - $logger.warn "Create policy on openSSO failed for URI: #{uri} subjectid: #{RestClientWrapper.subjectid}. Will try again." if !ret - ret = Authorization.create_policy(xml) if !ret - $logger.debug "Policy send with subjectid: #{RestClientWrapper.subjectid}" - $logger.error "Not created Policy is: #{xml}" if !ret - ret - end - end - - #Returns the open-sso server set in the config file .opentox/config/[environment].yaml - # @return [String, nil] the openSSO server URI or nil - def self.server - return AA - end - - #Authentication against OpenSSO. Returns token. Requires Username and Password. - # @param user [String] Username - # @param pw [String] Password - # @return [Boolean] true if successful - def self.authenticate(user, pw) - begin - res = RestClientWrapper.post("#{AA}/auth/authenticate",{:username=>user, :password => pw},{:subjectid => ""}).sub("token.id=","").sub("\n","") - if is_token_valid(res) - RestClientWrapper.subjectid = res - return true - else - bad_request_error "Authentication failed #{res.inspect}" - end - rescue - bad_request_error "Authentication failed #{res.inspect}" - end - end - - #Logout on opensso. Make token invalid. Requires token - # @param [String] subjectid the subjectid - # @return [Boolean] true if logout is OK - def self.logout(subjectid=RestClientWrapper.subjectid) - begin - out = RestClientWrapper.post("#{AA}/auth/logout", :subjectid => subjectid) - return true unless is_token_valid(subjectid) - rescue - return false - end - return false - end - - #Authorization against OpenSSO for a URI with request-method (action) [GET/POST/PUT/DELETE] - # @param [String] uri URI to request - # @param [String] action request method - # @param [String] subjectid - # @return [Boolean, nil] returns true, false or nil (if authorization-request fails). - def self.authorize(uri, action, subjectid=RestClientWrapper.subjectid) - return true if RestClientWrapper.post("#{AA}/auth/authorize",{:subjectid => subjectid, :uri => uri, :action => action})== "boolean=true\n" - return false - end - - #Checks if a token is a valid token - # @param [String]subjectid subjectid from openSSO session - # @return [Boolean] subjectid is valid or not. - def self.is_token_valid(subjectid=RestClientWrapper.subjectid) - begin - return true if RestClientWrapper.post("#{AA}/auth/isTokenValid",:tokenid => subjectid) == "boolean=true\n" - rescue #do rescue because openSSO throws 401 - return false - end - return false - end - - #Returns array with all policies of the token owner - # @param [String]subjectid requires subjectid - # @return [Array, nil] returns an Array of policy names or nil if request fails - def self.list_policies - begin - out = RestClientWrapper.get("#{AA}/pol",nil) - return out.split("\n") - rescue - return nil - end - end - - #Returns a policy in xml-format - # @param policy [String] policyname - # @param subjectid [String] - # @return [String] XML of the policy - def self.list_policy(policy) - begin - return RestClientWrapper.get("#{AA}/pol",nil,{:id => policy}) - rescue - return nil - end - end - - # Lists policies alongside with affected uris - # @param [String] subjectid - # @return [Hash] keys: all policies of the subjectid owner, values: uris affected by those policies - def self.list_policies_uris - names = list_policies - policies = {} - names.each do |n| - policies[n] = list_policy_uris n - end - policies - end - - # Lists policies alongside with affected uris - # @param [String] subjectid - # @return [Hash] keys: all policies of the subjectid owner, values: uris affected by those policies - def self.list_policy_uris( policy ) - p = OpenTox::Policies.new - p.load_xml( list_policy(policy) ) - p.uris - end - - #Returns the owner (who created the first policy) of an URI - # @param uri [String] URI - # @param subjectid [String] subjectid - # return [String, nil]owner,nil returns owner of the URI - def self.get_uri_owner(uri) - begin - return RestClientWrapper.get("#{AA}/pol",nil,{:uri => uri}).sub("\n","") - rescue - return nil - end - end - - #Returns true or false if owner (who created the first policy) of an URI - # @param uri [String] URI - # @param subjectid [String] - # return [Boolean]true,false status of ownership of the URI - def self.uri_owner?(uri) - get_uri_owner(uri) == get_user - end - - #Checks if a policy exists to a URI. Requires URI and token. - # @param uri [String] URI - # @param subjectid [String] - # return [Boolean] - def self.uri_has_policy(uri) - owner = get_uri_owner(uri) - return true if owner and owner != "null" - false - end - - #List all policynames for a URI. Requires URI and token. - # @param uri [String] URI - # @param subjectid [String] - # return [Array, nil] returns an Array of policy names or nil if request fails - def self.list_uri_policies(uri) - begin - out = RestClientWrapper.get("#{AA}/pol",nil,{:uri => uri, :polnames => true}) - policies = []; notfirstline = false - out.split("\n").each do |line| - policies << line if notfirstline - notfirstline = true - end - return policies - rescue - return nil - end - end - - #Sends a policy in xml-format to opensso server. Requires policy-xml and token. - # @param policy [String] XML string of a policy - # @param subjectid [String] - # return [Boolean] returns true if policy is created - def self.create_policy(policy) - begin - $logger.debug "OpenTox::Authorization.create_policy policy: #{policy[168,43]} with token: #{RestClientWrapper.subjectid} ." - return true if RestClientWrapper.post("#{AA}/Pol/opensso-pol",policy, {:content_type => "application/xml"}) - rescue - return false - end - end - - #Deletes a policy - # @param policy [String] policyname - # @param subjectid [String] - # @return [Boolean,nil] - def self.delete_policy(policy) - begin - $logger.debug "OpenTox::Authorization.delete_policy policy: #{policy} with token: #{RestClientWrapper.subjectid}" - return true if RestClientWrapper.delete("#{AA}/pol",nil, {:id => policy}) - rescue - return nil - end - end - - #Returns array of the LDAP-Groups of an user - # @param [String]subjectid - # @return [Array] gives array of LDAP groups of a user - def self.list_user_groups(user) - begin - out = RestClientWrapper.post("#{AA}/opensso/identity/read", {:name => user, :admin => RestClientWrapper.subjectid, :attributes_names => "group"}) - grps = [] - out.split("\n").each do |line| - grps << line.sub("identitydetails.group=","") if line.include?("identitydetails.group=") - end - return grps - rescue - [] - end - end - - #Returns the owner (user id) of a token - # @param [String]subjectid optional (normally only used for testing) - # @return [String]user - def self.get_user subjectid=RestClientWrapper.subjectid - begin - out = RestClientWrapper.post("#{AA}/opensso/identity/attributes", {:subjectid => subjectid, :attributes_names => "uid"}) - user = ""; check = false - out.split("\n").each do |line| - if check - user = line.sub("userdetails.attribute.value=","") if line.include?("userdetails.attribute.value=") - check = false - end - check = true if line.include?("userdetails.attribute.name=uid") - end - return user - rescue - nil - end - end - - #Send default policy with Authorization::Helper class - # @param uri [String] URI - # @param subjectid [String] - def self.send_policy(uri) - aa = Authorization::Helper.new - ret = aa.send(uri) - $logger.debug "OpenTox::Authorization send policy for URI: #{uri} | subjectid: #{RestClientWrapper.subjectid} - policy created: #{ret}" - ret - end - - #Deletes all policies of an URI - # @param uri [String] URI - # @param subjectid [String] - # @return [Boolean] - def self.delete_policies_from_uri(uri) - policies = list_uri_policies(uri) - if policies - policies.each do |policy| - ret = delete_policy(policy) - $logger.debug "OpenTox::Authorization delete policy: #{policy} - with result: #{ret}" - end - end - return true - end - - # Checks (if subjectid is valid) if a policy exist and create default policy if not - # @param [String] uri - # @param [String] subjectid - # @return [Boolean] true if policy checked/created successfully (or no uri/subjectid given), false else - def self.check_policy(uri) - return true unless uri and RestClientWrapper.subjectid - unless OpenTox::Authorization.is_token_valid(RestClientWrapper.subjectid) - $logger.error "OpenTox::Authorization.check_policy, subjectid NOT valid: #{RestClientWrapper.subjectid}" - return false - end - - if !uri_has_policy(uri) - # if no policy exists, create a policy, return result of send policy - send_policy(uri) - else - # if policy exists check for POST rights - if authorize(uri, "POST") - true - else - $logger.error "OpenTox::Authorization.check_policy, already exists, but no POST-authorization with subjectid: #{RestClientWrapper.subjectid}" - false - end - end - true - end - - class << self - alias :token_valid? :is_token_valid - end - - # Check Authorization for a resource (identified via URI) with method and subjectid. - # @param uri [String] URI - # @param request_method [String] GET, POST, PUT, DELETE - # @param subjectid [String] - # @return [Boolean] true if access granted, else otherwise - def self.authorized?(uri, request_method) - return true unless $aa[:uri] - request_method = request_method.to_sym if request_method - if $aa[:free_request].include?(request_method) - true - elsif OpenTox::Authorization.free_uri?(uri, request_method) - true - elsif $aa[:authenticate_request].include?(request_method) - ret = OpenTox::Authorization.is_token_valid(RestClientWrapper.subjectid) - $logger.debug "authorized? >>#{ret}<< (token is in/valid), method: #{request_method}, URI: #{uri}, subjectid: #{RestClientWrapper.subjectid}" unless ret - ret - elsif OpenTox::Authorization.authorize_exception?(uri, request_method) - ret = OpenTox::Authorization.is_token_valid(RestClientWrapper.subjectid) - $logger.debug "authorized? >>#{ret}<< (uris is authorize exception, token is in/valid), method: #{request_method}, URI: #{uri}, subjectid: #{RestClientWrapper.subjectid}" unless ret - ret - elsif $aa[:authorize_request].include?(request_method) - ret = OpenTox::Authorization.authorize(uri, request_method) - $logger.debug "authorized? >>#{ret}<< (uri (not) authorized), method: #{request_method}, URI: #{uri}, subjectid: #{RestClientWrapper.subjectid}" unless ret - ret - else - $logger.error "invalid request/uri method: #{request_method}, URI: #{uri}, subjectid: #{RestClientWrapper.subjectid}" - false - end - end - - private - # extend class methods - class << self - # methods: free_uri and authorize_exception - # @return [Boolean] checks if uri-method pair is included in $aa[:free_uri] or $aa[:authorize_exception] - [:free_uri, :authorize_exception].each do |method| - define_method "#{method}?".to_sym do |uri, request_method| - if $aa["#{method}s".to_sym] - $aa["#{method}s".to_sym].each do |request_methods, uris| - if request_methods and uris and request_methods.include?(request_method.to_sym) - uris.each do |u| - return true if u.match uri - end - end - end - end - return false - end - end - end - end -end diff --git a/lib/compound.rb b/lib/compound.rb index 4e29938..3ba1670 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -11,32 +11,6 @@ module OpenTox class Compound include OpenTox - # OpenBabel FP4 fingerprints - # OpenBabel http://open-babel.readthedocs.org/en/latest/Fingerprints/intro.html - fp4 = FingerprintSmarts.all - unless fp4 - fp4 = [] - File.open(File.join(File.dirname(__FILE__),"SMARTS_InteLigand.txt")).each do |l| - l.strip! - unless l.empty? or l.match /^#/ - name,smarts = l.split(': ') - fp4 << OpenTox::FingerprintSmarts.find_or_create_by(:name => name, :smarts => smarts) unless smarts.nil? - end - end - end - FP4 = fp4 - - # TODO investigate other types of fingerprints (MACCS) - # OpenBabel http://open-babel.readthedocs.org/en/latest/Fingerprints/intro.html - # http://www.dalkescientific.com/writings/diary/archive/2008/06/26/fingerprint_background.html - # OpenBabel MNA http://openbabel.org/docs/dev/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html#multilevel-neighborhoods-of-atoms-mna - # Morgan ECFP, FCFP - # http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/fingerprint/CircularFingerprinter.html - # http://www.rdkit.org/docs/GettingStartedInPython.html - # Chemfp - # https://chemfp.readthedocs.org/en/latest/using-tools.html - # CACTVS/PubChem - field :inchi, type: String attr_readonly :inchi field :smiles, type: String @@ -48,21 +22,17 @@ module OpenTox field :sdf_id, type: BSON::ObjectId field :fp4, type: Array field :fp4_size, type: Integer - #belongs_to :dataset - #belongs_to :data_entry - - #def == compound - #self.inchi == compound.inchi - #end + # Overwrites standard Mongoid method to create fingerprints before database insertion def self.find_or_create_by params compound = self.find_or_initialize_by params - unless compound.fp4 + unless compound.fp4 and !compound.fp4.empty? compound.fp4_size = 0 compound.fp4 = [] - Algorithm::Descriptor.smarts_match(compound, FP4.collect{|f| f.smarts}).each_with_index do |m,i| + fingerprint = FingerprintSmarts.fingerprint + Algorithm::Descriptor.smarts_match(compound, fingerprint).each_with_index do |m,i| if m > 0 - compound.fp4 << FP4[i].id + compound.fp4 << fingerprint[i].id compound.fp4_size += 1 end end diff --git a/lib/dataset.rb b/lib/dataset.rb index 509e897..0237adf 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -3,39 +3,19 @@ require 'tempfile' module OpenTox - class LazarPrediction < Dataset - field :creator, type: String - field :prediction_feature_id, type: String - - def prediction_feature - Feature.find prediction_feature_id - end - - end - - class DescriptorDataset < Dataset - field :feature_calculation_algorithm, type: String - end - - class FminerDataset < DescriptorDataset - field :training_algorithm, type: String - field :training_dataset_id, type: BSON::ObjectId - field :training_feature_id, type: BSON::ObjectId - field :training_parameters, type: Hash - end - class Dataset - include Mongoid::Document attr_writer :data_entries # associations like has_many, belongs_to deteriorate performance field :feature_ids, type: Array, default: [] field :compound_ids, type: Array, default: [] - field :data_entries_id, type: BSON::ObjectId + field :data_entries_id, type: BSON::ObjectId, default: [] field :source, type: String field :warnings, type: Array, default: [] + # Save all data including data_entries + # Should be used instead of save def save_all dump = Marshal.dump(@data_entries) file = Mongo::Grid::File.new(dump, :filename => "#{self.id.to_s}.data_entries") @@ -46,74 +26,32 @@ module OpenTox # Readers + # Get all compounds def compounds @compounds ||= self.compound_ids.collect{|id| OpenTox::Compound.find id} @compounds end + # Get all features def features @features ||= self.feature_ids.collect{|id| OpenTox::Feature.find(id)} @features end - def fill_nil_with n - (0 .. compound_ids.size-1).each do |i| - @data_entries[i] ||= [] - (0 .. feature_ids.size-1).each do |j| - @data_entries[i][j] ||= n - end - end - end - - def [](row,col) - @data_entries[row,col] - end - - def []=(row,col,v) - @data_entries ||= [] - @data_entries[row] ||= [] - @data_entries[row][col] = v - end - - def correlation_plot training_dataset - R.assign "features", data_entries - R.assign "activities", training_dataset.data_entries.collect{|de| de.first} - R.eval "featurePlot(features,activities)" - end - - def density_plot - R.assign "acts", data_entries.collect{|r| r.first }#.compact - R.eval "plot(density(log(acts),na.rm= TRUE), main='log(#{features.first.name})')" - # TODO kill Rserve plots - end - - # merge dataset (i.e. append features) - def +(dataset) - bad_request_error "Dataset merge failed because the argument is not a OpenTox::Dataset but a #{dataset.class}" unless dataset.is_a? Dataset - bad_request_error "Dataset merge failed because compounds are unequal in datasets #{self.id} and #{dataset.id}" unless compound_ids == dataset.compound_ids - self.feature_ids ||= [] - self.feature_ids = self.feature_ids + dataset.feature_ids - @data_entries ||= Array.new(compound_ids.size){[]} - @data_entries.each_with_index do |row,i| - @data_entries[i] = row + dataset.fingerprint(compounds[i]) - end - self - - end - - def fingerprint(compound) - i = compound_ids.index(compound.id) - i.nil? ? nil : data_entries[i] - end - + # Get all data_entries def data_entries unless @data_entries t = Time.now - @data_entries = Marshal.load($gridfs.find_one(_id: data_entries_id).data) - bad_request_error "Data entries (#{data_entries_id}) are not a 2D-Array" unless @data_entries.is_a? Array and @data_entries.first.is_a? Array - bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries.size} rows, but dataset (#{id}) has #{compound_ids.size} compounds" unless @data_entries.size == compound_ids.size - bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries..first.size} columns, but dataset (#{id}) has #{feature_ids.size} features" unless @data_entries.first.size == feature_ids.size - $logger.debug "Retrieving data: #{Time.now-t}" + data_entry_file = $gridfs.find_one(_id: data_entries_id) + if data_entry_file.nil? + @data_entries = [] + else + @data_entries = Marshal.load(data_entry_file.data) + bad_request_error "Data entries (#{data_entries_id}) are not a 2D-Array" unless @data_entries.is_a? Array and @data_entries.first.is_a? Array + bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries.size} rows, but dataset (#{id}) has #{compound_ids.size} compounds" unless @data_entries.size == compound_ids.size + bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries..first.size} columns, but dataset (#{id}) has #{feature_ids.size} features" unless @data_entries.first.size == feature_ids.size + $logger.debug "Retrieving data: #{Time.now-t}" + end end @data_entries end @@ -130,50 +68,21 @@ module OpenTox # Writers + # Set compounds def compounds=(compounds) self.compound_ids = compounds.collect{|c| c.id} end - def add_compound compound - self.compound_ids << compound.id - end - + # Set features def features=(features) self.feature_ids = features.collect{|f| f.id} end - def add_feature feature - self.feature_ids << feature.id - end - - def self.create compounds, features, warnings=[], source=nil - dataset = Dataset.new(:warnings => warnings) - dataset.compounds = compounds - dataset.features = features - dataset - end - - # for prediction result datasets - # assumes that there are feature_ids with title prediction and confidence - # @return [Array] of Hashes with keys { :compound, :value ,:confidence } (compound value is object not uri) - # TODO - #def predictions - #end - - # Serialisation - - # converts dataset to csv format including compound smiles as first column, other column headers are feature titles - # @return [String] - def to_csv(inchi=false) - CSV.generate() do |csv| #{:force_quotes=>true} - csv << [inchi ? "InChI" : "SMILES"] + features.collect{|f| f.title} - compounds.each_with_index do |c,i| - csv << [inchi ? c.inchi : c.smiles] + data_entries[i] - end - end - end + # Dataset operations - # split dataset into n folds + # Split a dataset into n folds + # @param [Integer] number of folds + # @return [Array] Array with folds [training_dataset,test_dataset] def folds n len = self.compound_ids.size indices = (0..len-1).to_a.shuffle @@ -199,9 +108,36 @@ module OpenTox chunks end + # Diagnostics + + def correlation_plot training_dataset + # TODO: create/store svg + R.assign "features", data_entries + R.assign "activities", training_dataset.data_entries.collect{|de| de.first} + R.eval "featurePlot(features,activities)" + end + + def density_plot + # TODO: create/store svg + R.assign "acts", data_entries.collect{|r| r.first }#.compact + R.eval "plot(density(log(acts),na.rm= TRUE), main='log(#{features.first.name})')" + end + + # Serialisation + + # converts dataset to csv format including compound smiles as first column, other column headers are feature titles + # @return [String] + def to_csv(inchi=false) + CSV.generate() do |csv| #{:force_quotes=>true} + csv << [inchi ? "InChI" : "SMILES"] + features.collect{|f| f.title} + compounds.each_with_index do |c,i| + csv << [inchi ? c.inchi : c.smiles] + data_entries[i] + end + end + end + - # Adding data methods - # (Alternatively, you can directly change @data["feature_ids"] and @data["compounds"]) + # Parsers # Create a dataset from file (csv,sdf,...) # @param filename [String] @@ -210,6 +146,8 @@ module OpenTox #def self.from_sdf_file #end + # Create a dataset from CSV file + # TODO: document structure def self.from_csv_file file, source=nil, bioassay=true source ||= file table = CSV.read file, :skip_blanks => true @@ -222,8 +160,6 @@ module OpenTox # does a lot of guesswork in order to determine feature types def parse_table table, bioassay=true - # TODO: remove empty entries + write tests - time = Time.now # features @@ -277,24 +213,21 @@ module OpenTox table.each_with_index do |vals,i| ct = Time.now identifier = vals.shift - #if vals.compact.empty? - #warnings << "No values for compound at position #{i+2}, all entries are ignored." - #@data_entries.pop - #next - #end + warnings << "No feature values for compound at position #{i+2}." if vals.compact.empty? begin + # TODO parse inchi and catch openbabel errors (and segfaults) in compound.rb case compound_format when /SMILES/i compound = OpenTox::Compound.from_smiles(identifier) if compound.inchi.empty? - warnings << "Cannot parse #{compound_format} compound '#{compound.strip}' at position #{i+2}, all entries are ignored." + warnings << "Cannot parse #{compound_format} compound '#{identifier}' at position #{i+2}, all entries are ignored." next end when /InChI/i compound = OpenTox::Compound.from_inchi(identifier) end rescue - warnings << "Cannot parse #{compound_format} compound '#{compound}' at position #{i+2}, all entries are ignored." + warnings << "Cannot parse #{compound_format} compound '#{identifier}' at position #{i+2}, all entries are ignored." next end compound_time += Time.now-ct @@ -330,5 +263,71 @@ module OpenTox $logger.debug "Saving: #{Time.now-time}" end + +=begin + # TODO remove + + # Create a dataset with compounds and features + def self.create compounds, features, warnings=[], source=nil + dataset = Dataset.new(:warnings => warnings) + dataset.compounds = compounds + dataset.features = features + dataset + end + # merge dataset (i.e. append features) + def +(dataset) + bad_request_error "Dataset merge failed because the argument is not a OpenTox::Dataset but a #{dataset.class}" unless dataset.is_a? Dataset + bad_request_error "Dataset merge failed because compounds are unequal in datasets #{self.id} and #{dataset.id}" unless compound_ids == dataset.compound_ids + self.feature_ids ||= [] + self.feature_ids = self.feature_ids + dataset.feature_ids + @data_entries ||= Array.new(compound_ids.size){[]} + @data_entries.each_with_index do |row,i| + @data_entries[i] = row + dataset.fingerprint(compounds[i]) + end + self + + end + + def fingerprint(compound) + i = compound_ids.index(compound.id) + i.nil? ? nil : data_entries[i] + end +=end + + private + + def fill_nil_with n + (0 .. compound_ids.size-1).each do |i| + @data_entries[i] ||= [] + (0 .. feature_ids.size-1).each do |j| + @data_entries[i][j] ||= n + end + end + end + end + + # Dataset for lazar predictions + class LazarPrediction < Dataset + field :creator, type: String + field :prediction_feature_id, type: String + + def prediction_feature + Feature.find prediction_feature_id + end + + end + + # Dataset for descriptors (physchem) + class DescriptorDataset < Dataset + field :feature_calculation_algorithm, type: String end + + # Dataset for fminer descriptors + class FminerDataset < DescriptorDataset + field :training_algorithm, type: String + field :training_dataset_id, type: BSON::ObjectId + field :training_feature_id, type: BSON::ObjectId + field :training_parameters, type: Hash + end + end diff --git a/lib/descriptor.rb b/lib/descriptor.rb new file mode 100644 index 0000000..68bc7a2 --- /dev/null +++ b/lib/descriptor.rb @@ -0,0 +1,253 @@ +require 'digest/md5' +ENV["JAVA_HOME"] ||= "/usr/lib/jvm/java-7-openjdk" +BABEL_3D_CACHE_DIR = File.join(File.dirname(__FILE__),"..",'/babel_3d_cache') +# TODO store descriptors in mongodb + +module OpenTox + + module Algorithm + class Descriptor + include OpenTox + + JAVA_DIR = File.join(File.dirname(__FILE__),"..","java") + CDK_JAR = Dir[File.join(JAVA_DIR,"cdk-*jar")].last + JOELIB_JAR = File.join(JAVA_DIR,"joelib2.jar") + LOG4J_JAR = File.join(JAVA_DIR,"log4j.jar") + JMOL_JAR = File.join(JAVA_DIR,"Jmol.jar") + + obexclude = ["cansmi","cansmiNS","formula","InChI","InChIKey","s","smarts","title"] + OBDESCRIPTORS = Hash[OpenBabel::OBDescriptor.list_as_string("descriptors").split("\n").collect do |d| + name,description = d.split(/\s+/,2) + ["Openbabel."+name,description] unless obexclude.include? name + end.compact.sort{|a,b| a[0] <=> b[0]}] + + cdk_desc = YAML.load(`java -classpath #{CDK_JAR}:#{JAVA_DIR} CdkDescriptorInfo`) + CDKDESCRIPTORS = Hash[cdk_desc.collect { |d| ["Cdk."+d[:java_class].split('.').last.sub(/Descriptor/,''), d[:description]] }.sort{|a,b| a[0] <=> b[0]}] + CDKDESCRIPTOR_VALUES = cdk_desc.collect { |d| prefix="Cdk."+d[:java_class].split('.').last.sub(/Descriptor/,''); d[:names].collect{ |name| prefix+"."+name } }.flatten + + # exclude Hashcode (not a physchem property) and GlobalTopologicalChargeIndex (Joelib bug) + joelibexclude = ["MoleculeHashcode","GlobalTopologicalChargeIndex"] + # strip Joelib messages from stdout + JOELIBDESCRIPTORS = Hash[YAML.load(`java -classpath #{JOELIB_JAR}:#{LOG4J_JAR}:#{JAVA_DIR} JoelibDescriptorInfo | sed '0,/---/d'`).collect do |d| + name = d[:java_class].sub(/^joelib2.feature.types./,'') + # impossible to obtain meaningful descriptions from JOELIb, see java/JoelibDescriptors.java + ["Joelib."+name, "no description available"] unless joelibexclude.include? name + end.compact.sort{|a,b| a[0] <=> b[0]}] + + DESCRIPTORS = OBDESCRIPTORS.merge(CDKDESCRIPTORS.merge(JOELIBDESCRIPTORS)) + DESCRIPTOR_VALUES = OBDESCRIPTORS.keys + CDKDESCRIPTOR_VALUES + JOELIBDESCRIPTORS.keys + + require_relative "unique_descriptors.rb" + + def self.description descriptor + lib = descriptor.split('.').first + case lib + when "Openbabel" + OBDESCRIPTORS[descriptor] + when "Cdk" + name = descriptor.split('.')[0..-2].join('.') + CDKDESCRIPTORS[name] + when "Joelib" + JOELIBDESCRIPTORS[descriptor] + when "lookup" + "Read feature values from a dataset" + end + end + + def self.smarts_match compounds, smarts_features, count=false + bad_request_error "Compounds for smarts_match are empty" unless compounds + bad_request_error "Smarts features for smarts_match are empty" unless smarts_features + parse compounds + @count = count + obconversion = OpenBabel::OBConversion.new + obmol = OpenBabel::OBMol.new + obconversion.set_in_format('inchi') + smarts_pattern = OpenBabel::OBSmartsPattern.new + smarts_features = [smarts_features] if smarts_features.is_a?(Feature) + @smarts = smarts_features.collect{|f| f.smarts} + @physchem_descriptors = nil + @data_entries = Array.new(@compounds.size){Array.new(@smarts.size,false)} + @compounds.each_with_index do |compound,c| + # TODO OpenBabel may segfault here + # catch inchi errors in compound.rb + # eg. at line 249 of rat_feature_dataset + # which worked with opentox-client + # (but no smarts_match) + p "'#{compound.inchi}'" + obconversion.read_string(obmol,compound.inchi) + @smarts.each_with_index do |smart,s| + smarts_pattern.init(smart) + if smarts_pattern.match(obmol) + count ? value = smarts_pattern.get_map_list.to_a.size : value = 1 + else + value = 0 + end + @data_entries[c][s] = value + end + end + serialize + end + + def self.smarts_count compounds, smarts + smarts_match compounds,smarts,true + end + + def self.serialize + case @input_class + when "OpenTox::Compound" + if @with_names and @physchem_descriptors + [@physchem_descriptors,@data_entries.first] + else + @data_entries.first + end + when "Array" + if @with_names and @physchem_descriptors + [@physchem_descriptors,@data_entries.first] + else + @data_entries + end + when "OpenTox::Dataset" + dataset = OpenTox::DescriptorDataset.new(:compound_ids => @compounds.collect{|c| c.id}) + if @smarts + dataset.feature_ids = @smarts.collect{|smart| Smarts.find_or_create_by(:smarts => smart).id} + @count ? algo = "count" : algo = "match" + dataset.feature_calculation_algorithm = "#{self}.smarts_#{algo}" + + elsif @physchem_descriptors + dataset.feature_ids = @physchem_descriptors.collect{|d| PhysChemDescriptor.find_or_create_by(:name => d, :creator => __FILE__).id} + dataset.data_entries = @data_entries + dataset.feature_calculation_algorithm = "#{self}.physchem" + #TODO params? + end + dataset.save_all + dataset + end + end + + def self.physchem compounds, descriptors=UNIQUEDESCRIPTORS, with_names=false + parse compounds + @data_entries = Array.new(@compounds.size){[]} + @descriptors = descriptors + @smarts = nil + @physchem_descriptors = [] # CDK may return more than one result per descriptor, they are stored as separate features + @with_names = with_names + des = {} + @descriptors.each do |d| + lib, descriptor = d.split(".",2) + lib = lib.downcase.to_sym + des[lib] ||= [] + des[lib] << descriptor + end + des.each do |lib,descriptors| + send(lib, descriptors) + end + serialize + end + + def self.openbabel descriptors + $logger.debug "compute #{descriptors.size} openbabel descriptors for #{@compounds.size} compounds" + obdescriptors = descriptors.collect{|d| OpenBabel::OBDescriptor.find_type d} + obmol = OpenBabel::OBMol.new + obconversion = OpenBabel::OBConversion.new + obconversion.set_in_format 'inchi' + last_feature_idx = @physchem_descriptors.size + @compounds.each_with_index do |compound,c| + obconversion.read_string obmol, compound.inchi + obdescriptors.each_with_index do |descriptor,d| + @data_entries[c][d+last_feature_idx] = fix_value(descriptor.predict(obmol)) + end + end + @physchem_descriptors += descriptors.collect{|d| "Openbabel.#{d}"} + end + + def self.java_descriptors descriptors, lib + $logger.debug "compute #{descriptors.size} cdk descriptors for #{@compounds.size} compounds" + sdf = sdf_3d + # use java system call (rjb blocks within tasks) + # use Tempfiles to avoid "Argument list too long" error + case lib + when "cdk" + run_cmd "java -classpath #{CDK_JAR}:#{JAVA_DIR} CdkDescriptors #{sdf} #{descriptors.join(" ")}" + when "joelib" + run_cmd "java -classpath #{JOELIB_JAR}:#{JMOL_JAR}:#{LOG4J_JAR}:#{JAVA_DIR} JoelibDescriptors #{sdf} #{descriptors.join(' ')}" + end + last_feature_idx = @physchem_descriptors.size + YAML.load_file("#{sdf}#{lib}.yaml").each_with_index do |calculation,i| + $logger.error "Descriptor calculation failed for compound #{compounds[i].inchi}." if calculation.empty? + # CDK Descriptors may calculate multiple values, they are stored in separate features + @physchem_descriptors += calculation.keys if i == 0 + calculation.keys.each_with_index do |name,j| + @data_entries[i][j+last_feature_idx] = fix_value(calculation[name]) + end + end + FileUtils.rm "#{sdf}#{lib}.yaml" + end + + def self.cdk descriptors + java_descriptors descriptors, "cdk" + end + + def self.joelib descriptors + java_descriptors descriptors, "joelib" + end + + def self.lookup compounds, features, dataset + parse compounds + fingerprint = [] + compounds.each do |compound| + fingerprint << [] + features.each do |feature| + end + end + end + + def self.run_cmd cmd + cmd = "#{cmd} 2>&1" + $logger.debug "running external cmd: '#{cmd}'" + p = IO.popen(cmd) do |io| + while line = io.gets + $logger.debug "> #{line.chomp}" + end + io.close + raise "external cmd failed '#{cmd}' (see log file for error msg)" unless $?.to_i == 0 + end + end + + def self.sdf_3d + # TODO check if 3d sdfs are stored in GridFS + sdf = "" + @compounds.each do |compound| + sdf << compound.sdf + end + sdf_file = "/tmp/#{SecureRandom.uuid}.sdf" + File.open(sdf_file,"w+"){|f| f.print sdf} + sdf_file + end + + def self.parse compounds + @input_class = compounds.class.to_s + case @input_class + when "OpenTox::Compound" + @compounds = [compounds] + when "Array" + @compounds = compounds + when "OpenTox::Dataset" + @compounds = compounds.compounds + else + bad_request_error "Cannot calculate descriptors for #{compounds.class} objects." + end + end + + def self.fix_value val + val = val.first if val.is_a? Array and val.size == 1 + val = nil if val == "NaN" + if val.numeric? + val = Float(val) + val = nil if val.nan? or val.infinite? + end + val + end + private_class_method :sdf_3d, :fix_value, :parse, :run_cmd, :serialize + end + end +end diff --git a/lib/error.rb b/lib/error.rb index 12e22ff..8fe8a1e 100644 --- a/lib/error.rb +++ b/lib/error.rb @@ -1,36 +1,19 @@ -require 'open4' - -# add additional fields to Exception class to format errors according to OT-API module OpenToxError - attr_accessor :http_code, :uri, :error_cause, :metadata - def initialize(message=nil, uri=nil, cause=nil) + attr_accessor :http_code, :message, :cause + def initialize message=nil message = message.to_s.gsub(/\A"|"\Z/, '') if message # remove quotes - @error_cause = cause ? OpenToxError::cut_backtrace(cause) : short_backtrace - super message - @uri = uri.to_s.sub(%r{//.*:.*@},'//') # remove credentials from uri - @http_code ||= 500 - @metadata = { - :type => "ErrorReport", - :actor => @uri, - :message => message.to_s, - :statusCode => @http_code, - :errorCode => self.class.to_s, - :errorCause => @error_cause, - } - $logger.error("\n"+JSON.pretty_generate(@metadata)) - end - -=begin - # this method defines what is used for to_yaml (override to skip large @rdf graph) - def encode_with coder - @rdf.each do |statement| - coder[statement.predicate.fragment.to_s] = statement.object.to_s - end + @http_code ||= 500 + @message = message.to_s + @cause = cut_backtrace(caller) + $logger.error("\n"+JSON.pretty_generate({ + :http_code => @http_code, + :message => @message, + :cause => @cause + })) end -=end - def self.cut_backtrace(trace) + def cut_backtrace(trace) if trace.is_a?(Array) cut_index = trace.find_index{|line| line.match(/sinatra|minitest/)} cut_index ||= trace.size @@ -41,34 +24,6 @@ module OpenToxError trace end end - - def short_backtrace - backtrace = caller.collect{|line| line unless line =~ /#{File.dirname(__FILE__)}/}.compact - OpenToxError::cut_backtrace(backtrace) - end - -=begin - RDF_FORMATS.each do |format| - # rdf serialization methods for all formats e.g. to_rdfxml - send :define_method, "to_#{format}".to_sym do - RDF::Writer.for(format).buffer do |writer| - @rdf.each{|statement| writer << statement} if @rdf - end - end - end - - def to_turtle # redefine to use prefixes (not supported by RDF::Writer) - prefixes = {:rdf => "http://www.w3.org/1999/02/22-rdf-syntax-ns#"} - ['OT', 'DC', 'XSD', 'OLO'].each{|p| prefixes[p.downcase.to_sym] = eval("RDF::#{p}.to_s") } - RDF::Turtle::Writer.for(:turtle).buffer(:prefixes => prefixes) do |writer| - @rdf.each{|statement| writer << statement} if @rdf - end - end -=end - - def to_json - @metadata.to_json - end end @@ -76,7 +31,7 @@ class RuntimeError include OpenToxError end -# clutters log file with library errors +# clutters log file with library errors #class NoMethodError #include OpenToxError #end @@ -86,9 +41,9 @@ module OpenTox class Error < RuntimeError include OpenToxError - def initialize(code, message=nil, uri=nil, cause=nil) + def initialize(code, message=nil) @http_code = code - super message, uri, cause + super message end end @@ -96,15 +51,15 @@ module OpenTox RestClientWrapper.known_errors.each do |error| # create error classes c = Class.new Error do - define_method :initialize do |message=nil, uri=nil, cause=nil| - super error[:code], message, uri, cause + define_method :initialize do |message=nil| + super error[:code], message end end OpenTox.const_set error[:class],c # define global methods for raising errors, eg. bad_request_error Object.send(:define_method, error[:method]) do |message,uri=nil,cause=nil| - raise c.new(message, uri, cause) + raise c.new(message) end end diff --git a/lib/feature.rb b/lib/feature.rb index 005d78f..9deb199 100644 --- a/lib/feature.rb +++ b/lib/feature.rb @@ -1,17 +1,16 @@ module OpenTox + # Basic feature class class Feature field :name, as: :title, type: String field :nominal, type: Boolean field :numeric, type: Boolean field :measured, type: Boolean - field :calculated, type: Boolean - field :supervised, type: Boolean - field :source, as: :title, type: String - #belongs_to :dataset end + # Feature for categorical variables class NominalFeature < Feature + # TODO check if accept_values are still needed field :accept_values, type: Array def initialize params super params @@ -19,6 +18,7 @@ module OpenTox end end + # Feature for quantitative variables class NumericFeature < Feature def initialize params super params @@ -26,43 +26,69 @@ module OpenTox end end + # Feature for SMARTS fragments class Smarts < NominalFeature field :smarts, type: String - #field :name, as: :smarts, type: String # causes warnings - field :algorithm, type: String, default: "OpenTox::Algorithm::Descriptors.smarts_match" - field :parameters, type: Hash, default: {:count => false} - def initialize params - super params - nominal = true - end end + # Feature for supervised fragments from Fminer algorithm class FminerSmarts < Smarts - field :pValue, type: Float + field :p_value, type: Float + # TODO check if effect is used field :effect, type: String field :dataset_id - def initialize params - super params - supervised = true - end end + # Feature for database fingerprints + # needs count for efficient retrieval (see compound.rb) class FingerprintSmarts < Smarts field :count, type: Integer + def self.fingerprint + @@fp4 ||= OpenTox::FingerprintSmarts.all + unless @@fp4.size == 306 + @@fp4 = [] + # OpenBabel FP4 fingerprints + # OpenBabel http://open-babel.readthedocs.org/en/latest/Fingerprints/intro.html + # TODO investigate other types of fingerprints (MACCS) + # OpenBabel http://open-babel.readthedocs.org/en/latest/Fingerprints/intro.html + # http://www.dalkescientific.com/writings/diary/archive/2008/06/26/fingerprint_background.html + # OpenBabel MNA http://openbabel.org/docs/dev/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html#multilevel-neighborhoods-of-atoms-mna + # Morgan ECFP, FCFP + # http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/fingerprint/CircularFingerprinter.html + # http://www.rdkit.org/docs/GettingStartedInPython.html + # Chemfp + # https://chemfp.readthedocs.org/en/latest/using-tools.html + # CACTVS/PubChem + + File.open(File.join(File.dirname(__FILE__),"SMARTS_InteLigand.txt")).each do |l| + l.strip! + unless l.empty? or l.match /^#/ + name,smarts = l.split(': ') + @@fp4 << OpenTox::FingerprintSmarts.find_or_create_by(:name => name, :smarts => smarts) unless smarts.nil? + end + end + end + @@fp4 + end end + # Feature for physico-chemical descriptors + class PhysChemDescriptor < NumericFeature + field :algorithm, type: String, default: "OpenTox::Algorithm::Descriptor.physchem" + field :parameters, type: Hash + field :creator, type: String + end + + # Feature for categorical bioassay results class NominalBioAssay < NominalFeature + # TODO: needed? move to dataset? field :description, type: String end + # Feature for quantitative bioassay results class NumericBioAssay < NumericFeature + # TODO: needed? move to dataset? field :description, type: String end - class PhysChemDescriptor < NumericFeature - field :algorithm, type: String, default: "OpenTox::Algorithm::Descriptor.physchem" - field :parameters, type: Hash - field :creator, type: String - end - end diff --git a/lib/format-conversion.rb b/lib/format-conversion.rb deleted file mode 100644 index 7563b94..0000000 --- a/lib/format-conversion.rb +++ /dev/null @@ -1,406 +0,0 @@ -# defaults to stderr, may be changed to file output (e.g in opentox-service) -$logger = OTLogger.new(STDERR) -$logger.level = Logger::DEBUG - -module OpenTox - - # Ruby interface - - attr_accessor :data - - # Create a new OpenTox object - # @param uri [optional,String] URI - # @return [OpenTox] OpenTox object - def initialize uri=nil - @data = {} - if uri - @data[:uri] = uri.to_s.chomp - get - else - @data[:uuid] = SecureRandom.uuid - @data[:uri] = File.join(service_uri, @data[:uuid]) - end - end - - # Object metadata (lazy loading) - # @return [Hash] Object metadata - def metadata force_update=false - get #if (@metadata.nil? or @metadata.empty? or force_update) and URI.accessible? @uri - @data - end - - # Metadata values - # @param predicate [String] Predicate URI - # @return [Array, String] Predicate value(s) - def [](predicate) - predicate = predicate.to_s - return nil if metadata[predicate].nil? - metadata[predicate].size == 1 ? metadata[predicate].first : metadata[predicate] - end - - # Set a metadata entry - # @param predicate [String] Predicate URI - # @param values [Array, String] Predicate value(s) - def []=(predicate,values) - predicate = predicate.to_s - @data[predicate] = [values].flatten - end - -=begin - # Object parameters (lazy loading) - # {http://opentox.org/dev/apis/api-1.2/interfaces OpenTox API} - # @return [Hash] Object parameters - def parameters force_update=false - if (@parameters.empty? or force_update) and URI.accessible? @uri - get #if @rdf.empty? or force_update - params = {} - query = RDF::Query.new({ - :parameter => { - RDF.type => RDF::OT.Parameter, - :property => :value, - } - }) - query.execute(@rdf).each do |solution| - params[solution.parameter] = {} unless params[solution.parameter] - params[solution.parameter][solution.property] = solution.value - end - @parameters = params.values - end - @parameters - end - - # Parameter value - # @param [String] title - # @return [String] value - def parameter_value title - @parameters.collect{|p| p[RDF::OT.paramValue] if p[RDF::DC.title] == title}.compact.first - end -=end - - # Get object from webservice - # @param [String,optional] mime_type - def get mime_type="application/json" - bad_request_error "Mime type #{mime_type} is not supported. Please use 'application/json' (default), 'text/plain' (ntriples) or mime_type == 'application/rdf+xml'." unless mime_type == "application/json" or mime_type == "text/plain" or mime_type == "application/rdf+xml" - p @data[:uri] - response = RestClientWrapper.get(@data[:uri],{},{:accept => mime_type}) - if URI.task?(response) - uri = wait_for_task response - response = RestClientWrapper.get(uri,{},{:accept => mime_type}) - p uri - end - case mime_type - when 'application/json' - p response - @data = JSON.parse(response) if response - when "text/plain" - parse_ntriples response - when "application/rdf+xml" - parse_rdfxml response - end - end - -=begin - # Post object to webservice (append to object), rarely useful and deprecated - # @deprecated - def post wait=true, mime_type="text/plain" - bad_request_error "Mime type #{mime_type} is not supported. Please use 'text/plain' (default) or 'application/rdf+xml'." unless mime_type == "text/plain" or mime_type == "application/rdf+xml" - case mime_type - when 'text/plain' - body = self.to_ntriples - when 'application/rdf+xml' - body = self.to_rdfxml - end - #Authorization.check_policy(@uri) if $aa[:uri] - uri = RestClientWrapper.post @uri.to_s, body, { :content_type => mime_type} - wait ? wait_for_task(uri) : uri - end -=end - - # Save object at webservice (replace or create object) - def put wait=true, mime_type="application/json" - bad_request_error "Mime type #{mime_type} is not supported. Please use 'application/json' (default)." unless mime_type == "application/json" or mime_type == "text/plain" or mime_type == "application/rdf+xml" - @data[:created_at] = DateTime.now unless URI.accessible? @data[:uri] - #@metadata[RDF::DC.modified] = DateTime.now - @data[:uri] ? @data[:uri] = uri.to_s.chomp : @data[:uri] = File.join(service_uri, SecureRandom.uuid) - case mime_type - when 'text/plain' - body = self.to_ntriples - when 'application/rdf+xml' - body = self.to_rdfxml - when 'application/json' - body = self.to_json - end - uri = RestClientWrapper.put @data[:uri], body, { :content_type => mime_type} - wait ? wait_for_task(uri) : uri - end - - # Delete object at webservice - def delete - RestClientWrapper.delete(@data[:uri]) - #Authorization.delete_policies_from_uri(@data[:uri]) if $aa[:uri] - end - - def service_uri - self.class.service_uri - end - - def create_rdf - #$logger.debug "#{eval("RDF::OT."+self.class.to_s.split('::').last)}\n" - @rdf = RDF::Graph.new - # DG: since model is no self.class anymore - @metadata[RDF.type] ||= (eval("RDF::OT."+self.class.to_s.split('::').last) =~ /Lazar|Generic/) ? RDF::URI.new(RDF::OT.Model) : RDF::URI.new(eval("RDF::OT."+self.class.to_s.split('::').last)) - #@metadata[RDF.type] ||= RDF::URI.new(eval("RDF::OT."+self.class.to_s.split('::').last)) - @metadata[RDF::DC.date] ||= DateTime.now - # DG: uri in object should be in brackets, otherwise query for uri-list ignores the object. - # see: http://www.w3.org/TR/rdf-testcases/#sec-uri-encoding - @metadata.each do |predicate,values| - [values].flatten.each{ |value| @rdf << [RDF::URI.new(@data[:uri]), predicate, (URI.valid?(value) ? RDF::URI.new(value) : value)] unless value.nil? } - end - @parameters.each do |parameter| - p_node = RDF::Node.new - @rdf << [RDF::URI.new(@data[:uri]), RDF::OT.parameters, p_node] - @rdf << [p_node, RDF.type, RDF::OT.Parameter] - parameter.each { |k,v| @rdf << [p_node, k, v] unless v.nil?} - end - end - - # as defined in opentox-client.rb - RDF_FORMATS.each do |format| - - # rdf parse methods for all formats e.g. parse_rdfxml - send :define_method, "parse_#{format}".to_sym do |rdf| - @rdf = RDF::Graph.new - RDF::Reader.for(format).new(rdf) do |reader| - reader.each_statement{ |statement| @rdf << statement } - end - # return values as plain strings instead of RDF objects - @metadata = @rdf.to_hash[RDF::URI.new(@data[:uri])].inject({}) { |h, (predicate, values)| h[predicate] = values.collect{|v| v.to_s}; h } - end - -=begin - # rdf serialization methods for all formats e.g. to_rdfxml - send :define_method, "to_#{format}".to_sym do - create_rdf - # if encoding is used iteration is necessary - # see: http://rubydoc.info/github/ruby-rdf/rdf/RDF/NTriples/Writer - RDF::Writer.for(format).buffer(:encoding => Encoding::ASCII) do |writer| - @rdf.each_statement do |statement| - writer << statement - end - end - end -=end - end - - # @return [String] converts object to turtle-string - def to_turtle # redefined to use prefixes (not supported by RDF::Writer) - prefixes = {:rdf => "http://www.w3.org/1999/02/22-rdf-syntax-ns#"} - ['OT', 'DC', 'XSD', 'OLO'].each{|p| prefixes[p.downcase.to_sym] = eval("RDF::#{p}.to_s") } - create_rdf - RDF::Turtle::Writer.for(:turtle).buffer(:prefixes => prefixes) do |writer| - writer << @rdf - end - end - - def to_json - @data.to_json - end - - # @return [String] converts OpenTox object into html document (by first converting it to a string) - def to_html - to_turtle.to_html - end - - # short access for metadata keys title, description and type - [ :title , :description , :type , :uri, :uuid ].each do |method| - send :define_method, method do - self.data[method] - end - send :define_method, "#{method}=" do |value| - self.data[method] = value - end - end - - # define class methods within module - def self.included(base) - base.extend(ClassMethods) - end - - module ClassMethods - def service_uri - service = self.to_s.split('::')[1].downcase - eval("$#{service}[:uri]") - rescue - bad_request_error "$#{service}[:uri] variable not set. Please set $#{service}[:uri] or use an explicit uri as first constructor argument " - end - def subjectid - RestClientWrapper.subjectid - end - def subjectid=(subjectid) - RestClientWrapper.subjectid = subjectid - end - end - - # create default OpenTox classes with class methods - # (defined in opentox-client.rb) - CLASSES.each do |klass| - c = Class.new do - include OpenTox - - def self.all - uris = RestClientWrapper.get(service_uri, {},{:accept => 'text/uri-list'}).split("\n").compact - uris.collect{|uri| self.new(uri)} - end - - #@example fetching a model - # OpenTox::Model.find() -> model-object - def self.find uri - URI.accessible?(uri) ? self.new(uri) : nil - end - - def self.create metadata - object = self.new - object.data = metadata - object.put - object - end - - def self.find_or_create metadata - uris = RestClientWrapper.get(service_uri,{:query => @data},{:accept => "text/uri-list"}).split("\n") - uris.empty? ? self.create(@data) : self.new(uris.first) - end - end - OpenTox.const_set klass,c - end - -end - -# from overwrite.rb -class String - - # encloses URI in text with with link tag - # @return [String] new text with marked links - def link_urls - self.gsub(/(?i)http(s?):\/\/[^\r\n\s']*/, '\0') - end - - # produces a html page for making web services browser friendly - # format of text (=string params) is preserved (e.g. line breaks) - # urls are marked as links - # - # @param related_links [optional,String] uri on related resources - # @param description [optional,String] general info - # @param png_image [optional,String] imagename - # @return [String] html page - def to_html(related_links=nil, description=nil, png_image=nil ) - - # TODO add title as parameter - title = nil #$sinatra.to($sinatra.request.env['PATH_INFO'], :full) if $sinatra - html = "" - html << ""+title+"" if title - #html += "<\/img>" - - html << "

Description

"+description.link_urls+"

" if description - html << "

Related links

"+related_links.link_urls+"

" if related_links - html << "

Content

" if description || related_links - html << "

" - html << "\n" if png_image - html << self.link_urls - html << "

" - html - end - - def uri? - URI.valid?(self) - end -end - -module Kernel - -=begin - # overwrite backtick operator to catch system errors - # Override raises an error if _cmd_ returns a non-zero exit status. CH: I do not understand this comment - # Returns stdout if _cmd_ succeeds. Note that these are simply concatenated; STDERR is not inline. CH: I do not understand this comment - def ` cmd - stdout, stderr = '' - status = Open4::popen4(cmd) do |pid, stdin_stream, stdout_stream, stderr_stream| - stdout = stdout_stream.read - stderr = stderr_stream.read - end - internal_server_error "`" + cmd + "` failed.\n" + stdout + stderr unless status.success? - return stdout - rescue - internal_server_error $!.message - end -=end - - # @return [String] uri of task result, if task fails, an error according to task is raised - def wait_for_task uri - if URI.task?(uri) - t = OpenTox::Task.new uri - t.wait - unless t.completed? - error = OpenTox::RestClientWrapper.known_errors.select{|error| error[:code] == t.code}.first - error_method = error ? error[:method] : :internal_server_error - report = t.error_report - error_message = report ? report[:message] : $!.message - error_cause = report ? report[:errorCause] : nil - Object.send(error_method,error_message,t.uri,error_cause) - end - uri = t.resultURI - end - uri - end - - -end -module URI - - def self.compound? uri - uri =~ /compound/ and URI.valid? uri - end - - def self.task? uri - uri =~ /task/ and URI.valid? uri - end - - def self.dataset? uri - uri =~ /dataset/ and URI.accessible? uri - end - - def self.model? uri - uri =~ /model/ and URI.accessible? uri - end - - def self.ssl? uri - URI.parse(uri).instance_of? URI::HTTPS - end - - # @return [Boolean] checks if resource exists by making a HEAD-request - def self.accessible?(uri) - parsed_uri = URI.parse(uri + (OpenTox::RestClientWrapper.subjectid ? "?subjectid=#{CGI.escape OpenTox::RestClientWrapper.subjectid}" : "")) - http_code = URI.task?(uri) ? 600 : 400 - http = Net::HTTP.new(parsed_uri.host, parsed_uri.port) - unless (URI.ssl? uri) == true - http = Net::HTTP.new(parsed_uri.host, parsed_uri.port) - request = Net::HTTP::Head.new(parsed_uri.request_uri) - http.request(request).code.to_i < http_code - else - http = Net::HTTP.new(parsed_uri.host, parsed_uri.port) - http.use_ssl = true - http.verify_mode = OpenSSL::SSL::VERIFY_NONE - request = Net::HTTP::Head.new(parsed_uri.request_uri) - http.request(request).code.to_i < http_code - end - rescue - false - end - - def self.valid? uri - u = URI.parse(uri) - u.scheme!=nil and u.host!=nil - rescue URI::InvalidURIError - false - end - -end diff --git a/lib/lazar.rb b/lib/lazar.rb new file mode 100644 index 0000000..8831ba2 --- /dev/null +++ b/lib/lazar.rb @@ -0,0 +1,46 @@ +require 'rubygems' +require "bundler/setup" +require "rest-client" +require 'yaml' +require 'json' +require 'logger' +require 'mongoid' +require 'rserve' + +# Mongo setup +# TODO retrieve correct environment from Rack/Sinatra +ENV["MONGOID_ENV"] ||= "development" +# TODO remove config files, change default via ENV or directly in Mongoid class +Mongoid.load!("#{ENV['HOME']}/.opentox/config/mongoid.yml") +# TODO get Mongo::Client from Mongoid +$mongo = Mongo::Client.new('mongodb://127.0.0.1:27017/opentox') +# TODO same for GridFS +$gridfs = $mongo.database.fs + +# R setup +R = Rserve::Connection.new + +# Logger setup +$logger = Logger.new STDOUT # STDERR did not work on my development machine (CH) +$logger.level = Logger::DEBUG +Mongo::Logger.logger = $logger +Mongo::Logger.level = Logger::WARN +#Mongoid.logger = $logger + +# OpenTox classes and includes +CLASSES = ["Feature","Compound", "Dataset", "Validation", "CrossValidation"]# Algorithm and Models are modules + +[ # be aware of the require sequence as it affects class/method overwrites + "overwrite.rb", + "rest-client-wrapper.rb", + "error.rb", + "opentox.rb", + "feature.rb", + "compound.rb", + "dataset.rb", + "descriptor.rb", + #"algorithm.rb", + #"model.rb", + #"validation.rb" +].each{ |f| require_relative f } + diff --git a/lib/model.rb b/lib/model.rb deleted file mode 100644 index 2b90a46..0000000 --- a/lib/model.rb +++ /dev/null @@ -1,56 +0,0 @@ -module OpenTox - - module Model - - def feature_type - unless @feature_type - bad_request_error "Cannot determine feature type, dependent variable missing in model #{@uri}" unless metadata[RDF::OT.dependentVariables] - @feature_type = OpenTox::Feature.new( metadata[RDF::OT.dependentVariables][0]).feature_type - end - @feature_type - end - - def predicted_variable - load_predicted_variables unless defined? @predicted_variable - @predicted_variable - end - - def predicted_confidence - load_predicted_variables unless defined? @predicted_confidence - @predicted_confidence - end - - private - def load_predicted_variables - metadata[RDF::OT.predictedVariables].each do |f| - feat = OpenTox::Feature.new( f) - if feat.title =~ /confidence/ - @predicted_confidence = f - else - @predicted_variable = f unless @predicted_variable - end - end - end - - class Generic - include OpenTox - include OpenTox::Algorithm - include Model - - def self.find uri - URI.accessible?(uri) ? self.new(uri) : nil - end - - def predict params - run params - end - end - - class Lazar < Generic - - def self.create params - Lazar.new(File.join($algorithm[:uri], "lazar")).run params - end - end - end -end diff --git a/lib/opentox-client.rb b/lib/opentox-client.rb deleted file mode 100644 index e1e27c9..0000000 --- a/lib/opentox-client.rb +++ /dev/null @@ -1,52 +0,0 @@ -require 'rubygems' -require "bundler/setup" -require "rest-client" -require 'yaml' -require 'json' -require 'logger' -require 'mongoid' -require 'rserve' - -# TODO store development/test, validation, production in separate databases -ENV["MONGOID_ENV"] ||= "development" -Mongoid.load!("#{ENV['HOME']}/.opentox/config/mongoid.yml") -R = Rserve::Connection.new - -CLASSES = ["Feature","Compound", "Dataset", "Validation", "CrossValidation"]#, "Task", "Investigation"] -#CLASSES = ["Feature", "Dataset", "Validation", "Task", "Investigation"] - -# Regular expressions for parsing classification data -#TRUE_REGEXP = /^(true|active|1|1.0|tox|activating|carcinogen|mutagenic)$/i -#FALSE_REGEXP = /^(false|inactive|0|0.0|low tox|deactivating|non-carcinogen|non-mutagenic)$/i - -[ - "overwrite.rb", - "rest-client-wrapper.rb", - "error.rb", - #"authorization.rb", - #"policy.rb", - #"otlogger.rb", - "opentox.rb", - #"task.rb", - "feature.rb", - "compound.rb", - #"data_entry.rb", - "dataset.rb", - #"algorithm.rb", - #"model.rb", - #"validation.rb" -].each{ |f| require_relative f } - -#if defined?($aa) and $aa[:uri] -# OpenTox::Authorization.authenticate($aa[:user],$aa[:password]) -# unauthorized_error "Failed to authenticate user \"#{$aa[:user]}\"." unless OpenTox::Authorization.is_token_valid(OpenTox::RestClientWrapper.subjectid) -#end - -# defaults to stderr, may be changed to file output (e.g in opentox-service) -$logger = Logger.new STDOUT #OTLogger.new(STDOUT) # STDERR did not work on my development machine (CH) -$logger.level = Logger::DEBUG -#Mongo::Logger.logger = $logger -Mongo::Logger.level = Logger::WARN -$mongo = Mongo::Client.new('mongodb://127.0.0.1:27017/opentox') -$gridfs = $mongo.database.fs -#Mongoid.logger = $logger diff --git a/lib/otlogger.rb b/lib/otlogger.rb deleted file mode 100644 index 0f0caa4..0000000 --- a/lib/otlogger.rb +++ /dev/null @@ -1,47 +0,0 @@ - -# extend logger to add current source file, line-number and source location where the log command is called -class OTLogger < Logger - - def pwd - path = Dir.pwd.to_s - index = path.rindex(/\//) - return path if index==nil - path[(index+1)..-1] - end - - def trace() - lines = caller(0) - n = 2 - line = lines[n] - - while (line =~ /error.rb/ or line =~ /create/ or line =~ /#{File.basename(__FILE__)}/) - n += 1 - line = lines[n] - end - - index = line.rindex(/\/.*\.rb/) - return line if index==nil - line[index..-1] - end - - def format(msg) - pwd.ljust(18)+" :: "+msg.to_s+" :: "+trace - end - - def debug(msg) - super format(msg) - end - - def info(msg) - super format(msg) - end - - def warn(msg) - super format(msg) - end - - def error(msg) - super format(msg) - end - -end diff --git a/lib/policy.rb b/lib/policy.rb deleted file mode 100644 index e5676ba..0000000 --- a/lib/policy.rb +++ /dev/null @@ -1,354 +0,0 @@ -module OpenTox - require "rexml/document" - - #Module for policy-processing - # @see also http://www.opentox.org/dev/apis/api-1.2/AA for opentox API specs - # Class Policies corresponds to container of an xml-policy-file - class Policies - - #Hash for policy objects see {Policy Policy} - attr_accessor :policies, :name - - def initialize() - @policies = {} - end - - #create new policy instance with name - # @param [String]name of the policy - def new_policy(name) - @policies[name] = Policy.new(name) - end - - #drop a specific policy in a policies instance - # @param [String]name of the policy - # @return [Boolean] - def drop_policy(name) - return true if @policies.delete(name) - end - - #drop all policies in a policies instance - def drop_policies - @policies.each do |name, policy| - drop_policy(name) - end - return true - end - - # @return [Array] set of arrays affected by policies - def uris - @policies.collect{ |k,v| v.uri }.flatten.uniq - end - - #list all policy names in a policies instance - # @return [Array] - def names - out = [] - @policies.each do |name, policy| - out << name - end - return out - end - - # Loads a default policy template in a policies instance - # @param [String]user username in LDAP string of user policy: 'uid=,ou=people,dc=opentox,dc=org' - # @param [String]uri URI - # @param [String]group groupname in LDAP string of group policy: 'cn=,ou=groups,dc=opentox,dc=org' - def load_default_policy(user, uri, group="member") - template = case user - when "guest", "anonymous" then "default_guest_policy" - else "default_policy" - end - xml = get_xml_template(template) - self.load_xml(xml) - datestring = Time.now.strftime("%Y-%m-%d-%H-%M-%S-x") + rand(1000).to_s - - @policies["policy_user"].name = "policy_user_#{user}_#{datestring}" - @policies["policy_user"].rule.uri = uri - @policies["policy_user"].rule.name = "rule_user_#{user}_#{datestring}" - @policies["policy_user"].subject.name = "subject_user_#{user}_#{datestring}" - @policies["policy_user"].subject.value = "uid=#{user},ou=people,dc=opentox,dc=org" - @policies["policy_user"].subject_group = "subjects_user_#{user}_#{datestring}" - - @policies["policy_group"].name = "policy_group_#{group}_#{datestring}" - @policies["policy_group"].rule.uri = uri - @policies["policy_group"].rule.name = "rule_group_#{group}_#{datestring}" - @policies["policy_group"].subject.name = "subject_group_#{group}_#{datestring}" - @policies["policy_group"].subject.value = "cn=#{group},ou=groups,dc=opentox,dc=org" - @policies["policy_group"].subject_group = "subjects_#{group}_#{datestring}" - return true - end - - def get_xml_template(template) - File.read(File.join(File.dirname(__FILE__), "templates/#{template}.xml")) - end - - #loads a xml template - def load_xml(xml) - rexml = REXML::Document.new(xml) - rexml.elements.each("Policies/Policy") do |pol| #Policies - policy_name = pol.attributes["name"] - new_policy(policy_name) - #@policies[policy_name] = Policy.new(policy_name) - rexml.elements.each("Policies/Policy[@name='#{policy_name}']/Rule") do |r| #Rules - rule_name = r.attributes["name"] - uri = rexml.elements["Policies/Policy[@name='#{policy_name}']/Rule[@name='#{rule_name}']/ResourceName"].attributes["name"] - @policies[policy_name].rule.name = rule_name - @policies[policy_name].uri = uri - rexml.elements.each("Policies/Policy[@name='#{policy_name}']/Rule[@name='#{rule_name}']/AttributeValuePair") do |attribute_pairs| - action=nil; value=nil; - attribute_pairs.each_element do |elem| - action = elem.attributes["name"] if elem.attributes["name"] - value = elem.text if elem.text - end - if action and value - case action - when "GET" - @policies[policy_name].rule.get = value - when "POST" - @policies[policy_name].rule.post = value - when "PUT" - @policies[policy_name].rule.put = value - when "DELETE" - @policies[policy_name].rule.delete = value - end - end - end - end - rexml.elements.each("Policies/Policy[@name='#{policy_name}']/Subjects") do |subjects| #Subjects - @policies[policy_name].subject_group = subjects.attributes["name"] - rexml.elements.each("Policies/Policy[@name='#{policy_name}']/Subjects[@name='#{@policies[policy_name].subject_group}']/Subject") do |s| #Subject - subject_name = s.attributes["name"] - subject_type = s.attributes["type"] - subject_value = rexml.elements["Policies/Policy[@name='#{policy_name}']/Subjects[@name='#{@policies[policy_name].subject_group}']/Subject[@name='#{subject_name}']/AttributeValuePair/Value"].text - if subject_name and subject_type and subject_value - @policies[policy_name].subject.name = subject_name - @policies[policy_name].type = subject_type - @policies[policy_name].value = subject_value - end - end - end - end - end - - #generates xml from policies instance - def to_xml - doc = REXML::Document.new() - doc << REXML::DocType.new("Policies", "PUBLIC \"-//Sun Java System Access Manager7.1 2006Q3\n Admin CLI DTD//EN\" \"jar://com/sun/identity/policy/policyAdmin.dtd\"") - doc.add_element(REXML::Element.new("Policies")) - - @policies.each do |name, pol| - policy = REXML::Element.new("Policy") - policy.attributes["name"] = pol.name - policy.attributes["referralPolicy"] = false - policy.attributes["active"] = true - rule = @policies[name].rule - out_rule = REXML::Element.new("Rule") - out_rule.attributes["name"] = rule.name - servicename = REXML::Element.new("ServiceName") - servicename.attributes["name"]="iPlanetAMWebAgentService" - out_rule.add_element(servicename) - rescourcename = REXML::Element.new("ResourceName") - rescourcename.attributes["name"] = rule.uri - out_rule.add_element(rescourcename) - - ["get","post","delete","put"].each do |act| - if rule.method(act).call - attribute = REXML::Element.new("Attribute") - attribute.attributes["name"] = act.upcase - attributevaluepair = REXML::Element.new("AttributeValuePair") - attributevaluepair.add_element(attribute) - attributevalue = REXML::Element.new("Value") - attributevaluepair.add_element(attributevalue) - attributevalue.add_text REXML::Text.new(rule.method(act).call) - out_rule.add_element(attributevaluepair) - end - end - policy.add_element(out_rule) - - subjects = REXML::Element.new("Subjects") - subjects.attributes["name"] = pol.subject_group - subjects.attributes["description"] = "" - subj = @policies[name].subject.name - subject = REXML::Element.new("Subject") - subject.attributes["name"] = pol.subject.name - subject.attributes["type"] = pol.subject.type - subject.attributes["includeType"] = "inclusive" - attributevaluepair = REXML::Element.new("AttributeValuePair") - attribute = REXML::Element.new("Attribute") - attribute.attributes["name"] = "Values" - attributevaluepair.add_element(attribute) - attributevalue = REXML::Element.new("Value") - attributevalue.add_text REXML::Text.new(pol.subject.value) - attributevaluepair.add_element(attributevalue) - subject.add_element(attributevaluepair) - subjects.add_element(subject) - policy.add_element(subjects) - doc.root.add_element(policy) - end - out = "" - doc.write(out, 2) - return out - end - - end - - #single policy in a {Policies Policies} instance - class Policy - - attr_accessor :name, :rule, :subject_group, :subject, :value, :type, :uri, :group, :user - - def initialize(name) - @name = name - @rule = Rule.new("#{name}_rule", nil) - @subject_group = "#{name}_subjects" - @subject = Subject.new("#{name}_subject", nil, nil) - end - - # Subject type LDAPUsers or LDAPGroups - # @return [String] - def type - @subject.type - end - - # Set subject type - # @param type [String] the subjecttype - def type=(type) - @subject.type = type - end - - # returns LDAP Distinguished Name (DN) e.g. uid=username,ou=people,dc=opentox,dc=org or cn=membergroup,ou=groups,dc=opentox,dc=org - def value - @subject.value - end - - # sets LDAP Distinguished Name (DN) for policy e.g. - # @param value [String] LDAPString - def value=(value) - @subject.value = value - end - - # uri affected by policy - # @return [String] uri affected by policy - def uri - @rule.uri - end - - # sets uri affected by policy - # @param uri [String] set URI - def uri=(uri) - @rule.uri = uri - end - - # Get the groupname from within the LDAP Distinguished Name (DN) - def group - return false if !value && type != "LDAPGroups" - value.split(",").each{|part| return part.gsub("cn=","") if part.match("cn=")} - end - - # Get the username from within the LDAP Distinguished Name (DN) - def user - return false if !value && type != "LDAPUsers" - value.split(",").each{|part| return part.gsub("uid=","") if part.match("uid=")} - end - - # helper method sets value and type to opentox LDAP Distinguished Name (DN) of a user - # @param username [String] set a username into LDAP DN - def set_ot_user(username) - self.value = "uid=#{username},ou=people,dc=opentox,dc=org" - self.type = "LDAPUsers" - true - end - - # @param groupname [String] Username set a groupname into LDAP DN - def set_ot_group(groupname) - self.value = "cn=#{groupname},ou=groups,dc=opentox,dc=org" - self.type = "LDAPGroups" - true - end - - # policyrule - # sets the permission for REST actions (GET, POST, PUT, DELETE) of a specific URI to allow/deny/nil - class Rule - - attr_accessor :name, :uri, :get, :post, :put, :delete, :read, :readwrite - - def initialize(name, uri) - @name = name - @uri = uri - end - - #Set Rule attribute for request-method GET - # @param value [String] (allow,deny,nil) - def get=(value) - @get = check_value(value, @get) - end - - #Set Rule attribute for request-method POST - # @param [String]value (allow,deny,nil) - def post=(value) - @post = check_value(value, @post) - end - - #Set Rule attribute for request-method DELETE - # @param [String]value (allow,deny,nil) - def delete=(value) - @delete = check_value(value, @delete) - end - - #Set Rule attribute for request-method PUT - # @param [String]value (allow,deny,nil) - def put=(value) - @put = check_value(value, @put) - end - - # read getter method - def read - return true if @get == "allow" && (@put == "deny" || !@put) && (@post == "deny" || !@post) - end - - # readwrite getter method - def readwrite - return true if @get == "allow" && @put == "allow" && @post == "allow" - end - - # Set(true case) or remove read(GET=allow) permissions. - # @param [Boolean]value (true,false) - def read=(value) - if value - @get = "allow"; @put = nil; @post = nil - else - @get = nil; @put = nil; @post = nil - end - end - - # Set(true case) or remove readwrite(GET=allow,POST=allow,PUT=allow) permissions. - # @param [Boolean]value (true,false) - def readwrite=(value) - if value - @get = "allow"; @put = "allow"; @post = "allow" - else - @get = nil; @put = nil; @post = nil - end - end - - private - #checks if value is allow, deny or nil. returns old value if not valid. - def check_value(new_value, old_value) - return (new_value=="allow" || new_value=="deny" || new_value==nil) ? new_value : old_value - end - end - - # Subject of a policy - # name(subjectname), type('LDAPUsers' or 'LDAPGroups'), value(LDAP DN e.G.:'uid=guest,ou=people,dc=opentox,dc=org') - class Subject - - attr_accessor :name, :type, :value - - def initialize(name, type, value) - @name = name - @type = type - @value = value - end - end - end -end diff --git a/lib/task.rb b/lib/task.rb deleted file mode 100644 index cd2dd92..0000000 --- a/lib/task.rb +++ /dev/null @@ -1,142 +0,0 @@ -# TODO: task seems to run twice, see fminser tests -# TODO: do we need tasks for internal use -DEFAULT_TASK_MAX_DURATION = 36000 -module OpenTox - # TODO: fix error reports - # TODO: fix field names and overwrite accessors - - # Class for handling asynchronous tasks - class Task - include Mongoid::Document - include Mongoid::Timestamps - - field :creator, type: String - field :percentageCompleted, type: Float - field :error_code, type: Integer # workaround name, cannot overwrite accessors in current mongoid version - field :finished, type: Time # workaround name, cannot overwrite accessors in current mongoid version - # TODO - field :result_type, type: String - field :result_id, type: BSON::ObjectId - field :report, type: String - field :pid, type: Integer - field :observer_pid, type: Integer - - def self.run(description, creator=nil) - - task = Task.new - task[:description] = description.to_s - task[:creator] = creator.to_s - task[:percentageCompleted] = 0 - task[:error_code] = 202 - task.save - - pid = fork do - begin - task.completed yield - rescue => e - # wrap non-opentox-errors first - e = OpenTox::Error.new(500,e.message,nil,e.backtrace) unless e.is_a?(OpenTox::Error) - $logger.error "error in task #{task.id} created by #{creator}" # creator is not logged because error is logged when thrown - task.update(:report => e.metadata, :error_code => e.http_code, :finished => Time.now) - task.kill - end - end - Process.detach(pid) - task[:pid] = pid - - # watch if task has been cancelled - observer_pid = fork do - task.wait - begin - Process.kill(9,task[:pid]) if task.cancelled? - rescue - $logger.warn "Could not kill process of task #{task.id}, pid: #{task[:pid]}" - end - end - Process.detach(observer_pid) - task[:observer_pid] = observer_pid - task - - end - - def kill - Process.kill(9,task[:pid]) - Process.kill(9,task[:observer_pid]) - rescue # no need to raise an exception if processes are not running - end - - def cancel - kill - update_attributes(:error_code => 503, :finished => Time.now) - end - - def completed(result) - update_attributes(:error_code => 200, :finished => Time.now, :percentageCompleted => 100, :result_type => result.type, :result_id => result.id) - end - - # waits for a task, unless time exceeds or state is no longer running - def wait - start_time = Time.new - due_to_time = start_time + DEFAULT_TASK_MAX_DURATION - dur = 0.2 - while running? - sleep dur - dur = [[(Time.new - start_time)/20.0,0.3].max,300.0].min - request_timeout_error "max wait time exceeded ("+DEFAULT_TASK_MAX_DURATION.to_s+"sec), task: '"+id.to_s+"'" if (Time.new > due_to_time) - end - end - - end - - def error_report - OpenTox::Task.find(id).report - end - - def code - OpenTox::Task.find(id).error_code - end - - def result - c = OpenTox::Task.find(id).result_type.downcase.to_sym - rid = OpenTox::Task.find(id).result_id - p c, rid - p $mongo[collection].all - $mongo[collection].find(rid).first - end - - def finished_at - OpenTox::Task.find(id).finished - end - - def running? - code == 202 - end - - def cancelled? - code == 503 - end - - def completed? - code == 200 - end - - def error? - code >= 400 and code != 503 - end - - # Check status of a task - # @return [String] Status - def status - case code - when 202 - "Running" - when 200 - "Completed" - when 503 - "Cancelled" - else - "Error" - end - end - -end diff --git a/lib/templates/default_guest_policy.xml b/lib/templates/default_guest_policy.xml deleted file mode 100644 index a778070..0000000 --- a/lib/templates/default_guest_policy.xml +++ /dev/null @@ -1,53 +0,0 @@ - - - - - - - - - - allow - - - - allow - - - - allow - - - - allow - - - - - - - uid=guest,ou=people,dc=opentox,dc=org - - - - - - - - - - - allow - - - - - - - cn=member,ou=groups,dc=opentox,dc=org - - - - - diff --git a/lib/templates/default_policy.xml b/lib/templates/default_policy.xml deleted file mode 100644 index a778070..0000000 --- a/lib/templates/default_policy.xml +++ /dev/null @@ -1,53 +0,0 @@ - - - - - - - - - - allow - - - - allow - - - - allow - - - - allow - - - - - - - uid=guest,ou=people,dc=opentox,dc=org - - - - - - - - - - - allow - - - - - - - cn=member,ou=groups,dc=opentox,dc=org - - - - - diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb new file mode 100644 index 0000000..676f34a --- /dev/null +++ b/lib/unique_descriptors.rb @@ -0,0 +1,120 @@ +# set of non redundant descriptors, faster algorithms are preferred +# TODO: +# select logP algorithm +# select l5 algorithm +# use smarts matcher for atom counts +# check correlations +UNIQUEDESCRIPTORS = [ + "Openbabel.abonds", #Number of aromatic bonds + "Openbabel.atoms", #Number of atoms + "Openbabel.bonds", #Number of bonds + "Openbabel.dbonds", #Number of double bonds + "Openbabel.HBA1", #Number of Hydrogen Bond Acceptors 1 (JoelLib) + "Openbabel.HBA2", #Number of Hydrogen Bond Acceptors 2 (JoelLib) + "Openbabel.HBD", #Number of Hydrogen Bond Donors (JoelLib) + "Openbabel.L5", #Lipinski Rule of Five + "Openbabel.logP", #octanol/water partition coefficient + "Openbabel.MP", #Melting point + "Openbabel.MR", #molar refractivity + "Openbabel.MW", #Molecular Weight filter + "Openbabel.nF", #Number of Fluorine Atoms + "Openbabel.sbonds", #Number of single bonds + "Openbabel.tbonds", #Number of triple bonds + "Openbabel.TPSA", #topological polar surface area + "Cdk.ALOGP", #Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and + "Cdk.APol", #Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens). + "Cdk.AcidicGroupCount", #Returns the number of acidic groups. + "Cdk.AminoAcidCount", #Returns the number of amino acids found in the system + #"Cdk.AromaticAtomsCount", #Descriptor based on the number of aromatic atoms of a molecule. + #"Cdk.AromaticBondsCount", #Descriptor based on the number of aromatic bonds of a molecule. + #"Cdk.AtomCount", #Descriptor based on the number of atoms of a certain element type. + "Cdk.AutocorrelationCharge", #The Moreau-Broto autocorrelation descriptors using partial charges + "Cdk.AutocorrelationMass", #The Moreau-Broto autocorrelation descriptors using atomic weight + "Cdk.AutocorrelationPolarizability", #The Moreau-Broto autocorrelation descriptors using polarizability + "Cdk.BCUT", #Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. . + "Cdk.BPol", #Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens). + "Cdk.BasicGroupCount", #Returns the number of basic groups. + #"Cdk.BondCount", #Descriptor based on the number of bonds of a certain bond order. + "Cdk.CPSA", #A variety of descriptors combining surface area and partial charge information + "Cdk.CarbonTypes", #Characterizes the carbon connectivity in terms of hybridization + "Cdk.ChiChain", #Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6 + "Cdk.ChiCluster", #Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7 + "Cdk.ChiPathCluster", #Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6 + "Cdk.ChiPath", #Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7 + "Cdk.EccentricConnectivityIndex", #A topological descriptor combining distance and adjacency information. + "Cdk.FMF", #Descriptor characterizing molecular complexity in terms of its Murcko framework + "Cdk.FragmentComplexity", #Class that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06} + "Cdk.GravitationalIndex", #Descriptor characterizing the mass distribution of the molecule. + #"Cdk.HBondAcceptorCount", #Descriptor that calculates the number of hydrogen bond acceptors. + #"Cdk.HBondDonorCount", #Descriptor that calculates the number of hydrogen bond donors. + "Cdk.HybridizationRatio", #Characterizes molecular complexity in terms of carbon hybridization states. + "Cdk.IPMolecularLearning", #Descriptor that evaluates the ionization potential. + "Cdk.KappaShapeIndices", #Descriptor that calculates Kier and Hall kappa molecular shape indices. + "Cdk.KierHallSmarts", #Counts the number of occurrences of the E-state fragments + "Cdk.LargestChain", #Returns the number of atoms in the largest chain + "Cdk.LargestPiSystem", #Returns the number of atoms in the largest pi chain + "Cdk.LengthOverBreadth", #Calculates the ratio of length to breadth. + "Cdk.LongestAliphaticChain", #Returns the number of atoms in the longest aliphatic chain + "Cdk.MDE", #Evaluate molecular distance edge descriptors for C, N and O + "Cdk.MannholdLogP", #Descriptor that calculates the LogP based on a simple equation using the number of carbons and hetero atoms . + "Cdk.MomentOfInertia", #Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration. + "Cdk.PetitjeanNumber", #Descriptor that calculates the Petitjean Number of a molecule. + "Cdk.PetitjeanShapeIndex", #The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule. + "Cdk.RotatableBondsCount", #Descriptor that calculates the number of nonrotatable bonds on a molecule. + #"Cdk.RuleOfFive", #This Class contains a method that returns the number failures of the Lipinski's Rule Of Five. + #"Cdk.TPSA", #Calculation of topological polar surface area based on fragment contributions . + "Cdk.VABC", #Describes the volume of a molecule. + "Cdk.VAdjMa", #Descriptor that calculates the vertex adjacency information of a molecule. + "Cdk.WHIM", #Holistic descriptors described by Todeschini et al . + #"Cdk.Weight", #Descriptor based on the weight of atoms of a certain element type. If no element is specified, the returned value is the Molecular Weight + "Cdk.WeightedPath", #The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching. + "Cdk.WienerNumbers", #This class calculates Wiener path number and Wiener polarity number. + "Cdk.XLogP", #Prediction of logP based on the atom-type method called XLogP. + "Cdk.ZagrebIndex", #The sum of the squared atom degrees of all heavy atoms. + "Joelib.count.NumberOfS", #no description available + "Joelib.count.NumberOfP", #no description available + "Joelib.count.NumberOfO", #no description available + "Joelib.count.NumberOfN", #no description available + #"Joelib.count.AromaticBonds", #no description available + "Joelib.count.NumberOfI", #no description available + "Joelib.count.NumberOfF", #no description available + "Joelib.count.NumberOfC", #no description available + "Joelib.count.NumberOfB", #no description available + "Joelib.count.HydrophobicGroups", #no description available + #"Joelib.KierShape3", #no description available + #"Joelib.KierShape2", #no description available + #"Joelib.KierShape1", #no description available + #"Joelib.count.AcidicGroups", #no description available + "Joelib.count.AliphaticOHGroups", #no description available + #"Joelib.count.NumberOfAtoms", #no description available + "Joelib.TopologicalRadius", #no description available + "Joelib.GeometricalShapeCoefficient", #no description available + #"Joelib.MolecularWeight", #no description available + "Joelib.FractionRotatableBonds", #no description available + #"Joelib.count.HBD2", #no description available + #"Joelib.count.HBD1", #no description available + "Joelib.LogP", #no description available + "Joelib.GraphShapeCoefficient", #no description available + "Joelib.count.BasicGroups", #no description available + #"Joelib.count.RotatableBonds", #no description available + "Joelib.count.HeavyBonds", #no description available + "Joelib.PolarSurfaceArea", #no description available + #"Joelib.ZagrebIndex1", #no description available + "Joelib.GeometricalRadius", #no description available + "Joelib.count.SO2Groups", #no description available + "Joelib.count.AromaticOHGroups", #no description available + "Joelib.GeometricalDiameter", #no description available + #"Joelib.MolarRefractivity", #no description available + "Joelib.count.NumberOfCl", #no description available + "Joelib.count.OSOGroups", #no description available + "Joelib.count.NumberOfBr", #no description available + "Joelib.count.NO2Groups", #no description available + "Joelib.count.HeteroCycles", #no description available + #"Joelib.count.HBA2", #no description available + #"Joelib.count.HBA1", #no description available + #"Joelib.count.NumberOfBonds", #no description available + "Joelib.count.SOGroups", #no description available + "Joelib.TopologicalDiameter", #no description available + "Joelib.count.NumberOfHal", #no description available + +].sort diff --git a/lib/validation.rb b/lib/validation.rb deleted file mode 100644 index deba1e3..0000000 --- a/lib/validation.rb +++ /dev/null @@ -1,348 +0,0 @@ -require "yaml" - -module OldOpenTox - attr_accessor :metadata, :uri - - def initialize(uri=nil) - @metadata = {} - self.uri = uri if uri - end - - # loads metadata via yaml - def load_metadata - yaml = OpenTox::RestClientWrapper.get(uri,nil,{:accept => "application/x-yaml"}) - @metadata = YAML.load(yaml) - end - - def delete - OpenTox::RestClientWrapper.delete @uri.to_s - end -end - -module OpenTox - - class Validation - include OldOpenTox - - # find validation, raises error if not found - # @param [String] uri - # @return [OpenTox::Validation] - def self.find( uri ) - val = Validation.new(uri) - val.load_metadata - val - end - - # returns a filtered list of validation uris - # @param params [Hash,optional] validation-params to filter the uris (could be model, training_dataset, ..) - # @return [Array] - def self.list( params={} ) - filter_string = "" - params.each do |k,v| - filter_string += (filter_string.length==0 ? "?" : "&") - v = v.to_s.gsub(/;/, "%3b") if v.to_s =~ /;/ - filter_string += k.to_s+"="+v.to_s - end - (OpenTox::RestClientWrapper.get($validation[:uri]+filter_string).split("\n")) - end - - # creates a training test split validation, waits until it finishes, may take some time - # @param [Hash] params (required:algorithm_uri,dataset_uri,prediction_feature, optional:algorithm_params,split_ratio(0.67),random_seed(1)) - # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [OpenTox::Validation] - def self.create_training_test_split( params, waiting_task=nil ) - uri = OpenTox::RestClientWrapper.post( File.join($validation[:uri],"training_test_split"), - params,{:content_type => "text/uri-list"},waiting_task ) - Validation.new(wait_for_task(uri)) - end - - # creates a training test validation, waits until it finishes, may take some time - # @param [Hash] params (required:algorithm_uri,training_dataset_uri,prediction_feature,test_dataset_uri,optional:algorithm_params) - # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [OpenTox::Validation] - def self.create_training_test_validation( params, waiting_task=nil ) - uri = OpenTox::RestClientWrapper.post( File.join($validation[:uri],"training_test_validation"), - params,{:content_type => "text/uri-list"},waiting_task ) - Validation.new(wait_for_task(uri)) - end - - # creates a bootstrapping validation, waits until it finishes, may take some time - # @param [Hash] params (required:algorithm_uri,dataset_uri,prediction_feature, optional:algorithm_params,random_seed(1)) - # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [OpenTox::Validation] - def self.create_bootstrapping_validation( params, waiting_task=nil ) - uri = OpenTox::RestClientWrapper.post( File.join($validation[:uri],"bootstrapping"), - params,{:content_type => "text/uri-list"},waiting_task ) - Validation.new(wait_for_task(uri)) - end - - # looks for report for this validation, creates a report if no report is found - # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [String] report uri - def find_or_create_report( waiting_task=nil ) - @report = ValidationReport.find_for_validation(@uri) unless @report - @report = ValidationReport.create(@uri, waiting_task) unless @report - @report.uri - end - - # creates a validation object from crossvaldiation statistics, raise error if not found - # (as crossvaldiation statistics are returned as an average valdidation over all folds) - # @param crossvalidation_uri [String] crossvalidation uri - # @return [OpenTox::Validation] - def self.from_cv_statistics( crossvalidation_uri ) - find( File.join(crossvalidation_uri, 'statistics') ) - end - - # returns confusion matrix as array, predicted values are in rows - # @example - # [[nil,"active","moderate","inactive"],["active",1,3,99],["moderate",4,2,8],["inactive",3,8,6]] - # -> 99 inactive compounds have been predicted as active - def confusion_matrix - raise "no classification statistics, probably a regression valdiation" unless @metadata[RDF::OT.classificationStatistics] - matrix = @metadata[RDF::OT.classificationStatistics][RDF::OT.confusionMatrix][RDF::OT.confusionMatrixCell] - values = matrix.collect{|cell| cell[RDF::OT.confusionMatrixPredicted]}.uniq - table = [[nil]+values] - values.each do |c| - table << [c] - values.each do |r| - matrix.each do |cell| - if cell[RDF::OT.confusionMatrixPredicted]==c and cell[RDF::OT.confusionMatrixActual]==r - table[-1] << cell[RDF::OT.confusionMatrixValue].to_f - break - end - end - end - end - table - end - - # filters the validation-predictions and returns validation-metadata with filtered statistics - # @param min_confidence [Float] predictions with confidence < min_confidence are filtered out - # @param min_num_predictions [Integer] optional, additional param to min_confidence, the top min_num_predictions are selected, even if confidence to low - # @param max_num_predictions [Integer] returns the top max_num_predictions (with the highest confidence), not compatible to min_confidence - # return [Hash] metadata - def filter_metadata( min_confidence, min_num_predictions=nil, max_num_predictions=nil ) - conf = min_confidence ? "min_confidence=#{min_confidence}" : nil - min = min_num_predictions ? "min_num_predictions=#{min_num_predictions}" : nil - max = max_num_predictions ? "max_num_predictions=#{max_num_predictions}" : nil - YAML.load(OpenTox::RestClientWrapper.get("#{@uri}?#{[conf,min,max].compact.join("&")}",nil,{:accept => "application/x-yaml"})) - end - - # returns probability-distribution for a given prediction - # it takes all predictions into account that have a confidence value that is >= confidence and that have the same predicted value - # (minimum 12 predictions with the hightest confidence are selected (even if the confidence is lower than the given param) - # - # @param confidence [Float] confidence value (between 0 and 1) - # @param prediction [String] predicted value - # @return [Hash] see example - # @example - # Example 1: - # validation.probabilities(0.3,"active") - # -> { :min_confidence=>0.32, :num_predictions=>20, :probs=>{"active"=>0.7, "moderate"=>0.25 "inactive"=>0.05 } } - # there have been 20 "active" predictions with confidence >= 0.3, 70 percent of them beeing correct - # - # Example 2: - # validation.probabilities(0.8,"active") - # -> { :min_confidence=>0.45, :num_predictions=>12, :probs=>{"active"=>0.9, "moderate"=>0.1 "inactive"=>0 } } - # the given confidence value was to high (i.e. <12 predictions with confidence value >= 0.8) - # the top 12 "active" predictions have a min_confidence of 0.45, 90 percent of them beeing correct - # - def probabilities( confidence, prediction ) - YAML.load(OpenTox::RestClientWrapper.get(@uri+"/probabilities?prediction="+prediction.to_s+"&confidence="+confidence.to_s,nil, - {:accept => "application/x-yaml"})) - end - end - - class Crossvalidation - include OldOpenTox - - attr_reader :report - - # find crossvalidation, raises error if not found - # @param [String] uri - # @return [OpenTox::Crossvalidation] - def self.find( uri ) - cv = Crossvalidation.new(uri) - cv.load_metadata - cv - end - - # returns a filtered list of crossvalidation uris - # @param params [Hash,optional] crossvalidation-params to filter the uris (could be algorithm, dataset, ..) - # @return [Array] - def self.list( params={} ) - filter_string = "" - params.each do |k,v| - filter_string += (filter_string.length==0 ? "?" : "&") - v = v.to_s.gsub(/;/, "%3b") if v.to_s =~ /;/ - filter_string += k.to_s+"="+v.to_s - end - (OpenTox::RestClientWrapper.get(File.join($validation[:uri],"crossvalidation")+filter_string).split("\n")) - end - - # creates a crossvalidations, waits until it finishes, may take some time - # @param [Hash] params (required:algorithm_uri,dataset_uri,prediction_feature, optional:algorithm_params,num_folds(10),random_seed(1),stratified(false)) - # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [OpenTox::Crossvalidation] - def self.create( params, waiting_task=nil ) - uri = OpenTox::RestClientWrapper.post( File.join($validation[:uri],"crossvalidation"), - params,{:content_type => "text/uri-list"},waiting_task ) - uri = wait_for_task(uri) - Crossvalidation.new(uri) - end - - # looks for report for this crossvalidation, creates a report if no report is found - # @param [OpenTox::Task,optional] waiting_task (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [String] report uri - def find_or_create_report( waiting_task=nil ) - @report = CrossvalidationReport.find_for_crossvalidation(@uri) unless @report - @report = CrossvalidationReport.create(@uri, waiting_task) unless @report - @report.uri - end - - # loads metadata via yaml from crossvalidation object - # fields (like for example the validations) can be acces via validation.metadata[RDF::OT.validation] - def load_metadata - @metadata = YAML.load(OpenTox::RestClientWrapper.get(uri,nil,{:accept => "application/x-yaml"})) - end - - # returns a Validation object containing the statistics of the crossavlidation - def statistics - Validation.from_cv_statistics( @uri ) - end - - # documentation see OpenTox::Validation.probabilities - def probabilities( confidence, prediction ) - YAML.load(OpenTox::RestClientWrapper.get(@uri+"/statistics/probabilities?prediction="+prediction.to_s+"&confidence="+confidence.to_s,nil, - {:accept => "application/x-yaml"})) - end - - end - - class ValidationReport - include OldOpenTox - - # finds ValidationReport via uri, raises error if not found - # @param [String] uri - # @return [OpenTox::ValidationReport] - def self.find( uri ) - OpenTox::RestClientWrapper.get(uri) - rep = ValidationReport.new(uri) - rep.load_metadata - rep - end - - # finds ValidationReport for a particular validation - # @param validation_uri [String] crossvalidation uri - # @return [OpenTox::ValidationReport] nil if no report found - def self.find_for_validation( validation_uri ) - uris = RestClientWrapper.get(File.join($validation[:uri], - "/report/validation?validation="+validation_uri)).chomp.split("\n") - uris.size==0 ? nil : ValidationReport.new(uris[-1]) - end - - # creates a validation report via validation - # @param validation_uri [String] validation uri - # @param params [Hash] params addiditonal possible - # (min_confidence, params={}, min_num_predictions, max_num_predictions) - # @param waiting_task [OpenTox::Task,optional] (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [OpenTox::ValidationReport] - def self.create( validation_uri, params={}, waiting_task=nil ) - params = {} if params==nil - bad_request_error "params is no hash" unless params.is_a?(Hash) - params[:validation_uris] = validation_uri - uri = RestClientWrapper.post(File.join($validation[:uri],"/report/validation"), - params, {}, waiting_task ) - uri = wait_for_task(uri) - ValidationReport.new(uri) - end - - end - - class CrossvalidationReport - include OldOpenTox - - # finds CrossvalidationReport via uri, raises error if not found - # @param [String] uri - # @return [OpenTox::CrossvalidationReport] - def self.find( uri ) - OpenTox::RestClientWrapper.get(uri) - rep = CrossvalidationReport.new(uri) - rep.load_metadata - rep - end - - # finds CrossvalidationReport for a particular crossvalidation - # @param crossvalidation_uri [String] crossvalidation uri - # @return [OpenTox::CrossvalidationReport] nil if no report found - def self.find_for_crossvalidation( crossvalidation_uri ) - uris = RestClientWrapper.get(File.join($validation[:uri], - "/report/crossvalidation?crossvalidation="+crossvalidation_uri)).chomp.split("\n") - uris.size==0 ? nil : CrossvalidationReport.new(uris[-1]) - end - - # creates a crossvalidation report via crossvalidation - # @param crossvalidation_uri [String] crossvalidation uri - # @param waiting_task [OpenTox::Task,optional] (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [OpenTox::CrossvalidationReport] - def self.create( crossvalidation_uri, waiting_task=nil ) - uri = RestClientWrapper.post(File.join($validation[:uri],"/report/crossvalidation"), - { :validation_uris => crossvalidation_uri }, {}, waiting_task ) - uri = wait_for_task(uri) - CrossvalidationReport.new(uri) - end - end - - - class AlgorithmComparisonReport - include OldOpenTox - - # finds AlgorithmComparisonReport via uri, raises error if not found - # @param [String] uri - # @return [OpenTox::CrossvalidationReport] - def self.find( uri ) - OpenTox::RestClientWrapper.get(uri) - rep = AlgorithmComparisonReport.new(uri) - rep.load_metadata - rep - end - - # finds AlgorithmComparisonReport for a particular crossvalidation - # @param crossvalidation_uri [String] crossvalidation uri - # @return [OpenTox::AlgorithmComparisonReport] nil if no report found - def self.find_for_crossvalidation( crossvalidation_uri ) - uris = RestClientWrapper.get(File.join($validation[:uri], - "/report/algorithm_comparison?crossvalidation="+crossvalidation_uri)).chomp.split("\n") - uris.size==0 ? nil : AlgorithmComparisonReport.new(uris[-1]) - end - - # creates a algorithm comparison report via crossvalidation uris - # @param crossvalidation_uri_hash [Hash] crossvalidation uri_hash, see example - # @param params [Hash] params addiditonal possible - # (ttest_significance, ttest_attributes, min_confidence, min_num_predictions, max_num_predictions) - # @param waiting_task [OpenTox::Task,optional] (can be a OpenTox::Subtask as well), progress is updated accordingly - # @return [OpenTox::AlgorithmComparisonReport] - # example for hash: - # { :lazar-bbrc => [ http://host/validation/crossvalidation/x1, http://host/validation/crossvalidation/x2 ], - # :lazar-last => [ http://host/validation/crossvalidation/xy, http://host/validation/crossvalidation/xy ] } - def self.create( crossvalidation_uri_hash, params={}, waiting_task=nil ) - identifier = [] - validation_uris = [] - crossvalidation_uri_hash.each do |id, uris| - uris.each do |uri| - identifier << id - validation_uris << uri - end - end - params = {} if params==nil - raise OpenTox::BadRequestError.new "params is no hash" unless params.is_a?(Hash) - params[:validation_uris] = validation_uris.join(",") - params[:identifier] = identifier.join(",") - uri = RestClientWrapper.post(File.join($validation[:uri],"/report/algorithm_comparison"), params, {}, waiting_task ) - uri = wait_for_task(uri) - AlgorithmComparisonReport.new(uri) - end - end - -end - diff --git a/opentox-client.gemspec b/opentox-client.gemspec deleted file mode 100644 index 3bba11c..0000000 --- a/opentox-client.gemspec +++ /dev/null @@ -1,34 +0,0 @@ -# -*- encoding: utf-8 -*- -$:.push File.expand_path("../lib", __FILE__) - -Gem::Specification.new do |s| - s.name = "opentox-client" - s.version = File.read("./VERSION").strip - s.authors = ["Christoph Helma, Martin Guetlein, Andreas Maunz, Micha Rautenberg, David Vorgrimmler"] - s.email = ["helma@in-silico.ch"] - s.homepage = "http://github.com/opentox/opentox-client" - s.summary = %q{Ruby wrapper for the OpenTox REST API} - s.description = %q{Ruby wrapper for the OpenTox REST API (http://www.opentox.org)} - s.license = 'GPL-3' - - s.rubyforge_project = "opentox-client" - - s.files = `git ls-files`.split("\n") - s.test_files = `git ls-files -- {test,spec,features}/*`.split("\n") - s.executables = `git ls-files -- bin/*`.split("\n").map{ |f| File.basename(f) } - s.require_paths = ["lib"] - - # specify any dependencies here; for example: - s.add_runtime_dependency "bundler" - s.add_runtime_dependency "rest-client" - #s.add_runtime_dependency "rdf" - #s.add_runtime_dependency "rdf-raptor" - #s.add_runtime_dependency 'rdf-turtle' - s.add_runtime_dependency "open4" - s.add_runtime_dependency "openbabel" - s.add_runtime_dependency "mongoid", '~> 5.0beta' - - # external requirements - #["libraptor-dev"].each{|r| s.requirements << r} - #s.post_install_message = "Please check the version of your libraptor library, if installation of rdf.rb fails" -end diff --git a/test/compound.rb b/test/compound.rb new file mode 100644 index 0000000..7bbba58 --- /dev/null +++ b/test/compound.rb @@ -0,0 +1,93 @@ +require_relative "setup.rb" + +class CompoundTest < MiniTest::Test + + def test_0_compound_from_smiles + c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]" + assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi + assert_equal "[B-](F)(F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2 + end + + def test_1_compound_from_smiles + c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" + assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi + assert_equal "CC(CC(=O)C)C#N", c.smiles + end + + def test_2_compound_from_smiles + c = OpenTox::Compound.from_smiles "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F" + assert_equal "InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1", c.inchi + assert_equal "c1ccc(cc1)[N+]#N.[B-](F)(F)(F)F", c.smiles + end + + def test_compound_from_name + c = OpenTox::Compound.from_name "Benzene" + assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.inchi + assert_equal "c1ccccc1", c.smiles + end + + def test_compound_from_inchi + c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + assert_equal "c1ccccc1", c.smiles + end + + def test_sdf_import + c = OpenTox::Compound.from_sdf File.read(File.join DATA_DIR, "acetaldehyde.sdf") + assert_equal "InChI=1S/C2H4O/c1-2-3/h2H,1H3", c.inchi + assert_equal "CC=O", c.smiles + assert c.names.include? "Acetylaldehyde" + end + + def test_sdf_export + c = OpenTox::Compound.from_smiles "CC=O" + assert_match /7 6 0 0 0 0 0 0 0 0999 V2000/, c.sdf + end + + def test_compound_image + c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + testbild = "/tmp/testbild.png" + File.open(testbild, "w"){|f| f.puts c.png} + assert_match "image/png", `file -b --mime-type /tmp/testbild.png` + File.unlink(testbild) + end + + # OpenBabel segfaults randomly during inchikey calculation + def test_inchikey + c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + assert_equal "UHOVQNZJYSORNB-UHFFFAOYSA-N", c.inchikey + end + + def test_cid + c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + assert_equal "241", c.cid + end + + def test_chemblid + c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + #assert_equal "CHEMBL277500", c.chemblid + assert_equal "CHEMBL581676", c.chemblid + end + + def test_sdf_storage + c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" + c.sdf + assert !c.sdf_id.nil? + end + + def test_fingerprint + c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" + + assert c.fp4.collect{|fid| Feature.find(fid).name}.include? ("1,3-Tautomerizable") + assert_equal c.fp4.size, c.fp4_size + end + + def test_neighbors + d = Dataset.from_csv_file "data/EPAFHM.csv" + d.compounds.each do |c| + refute_nil c.fp4 + end + c = d.compounds[371] + assert_equal 19, c.neighbors.size + end + +end diff --git a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf new file mode 100644 index 0000000..d7eb740 --- /dev/null +++ b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf @@ -0,0 +1,13553 @@ + + + + 14 16 0 0 0 0 0 0 0 0 1 V2000 + 7.3615 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2131 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2131 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0573 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9089 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9089 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0573 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6428 -3.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8624 -2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5374 -2.2894 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V2000 + 8.0713 -1.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9171 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4626 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1542 -3.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 +M END +> +20032 + +> +32 + +> +20032 + +> +33_CPDBAS_v5c + +> +C6H12N2O2 + +> +144.1717 + +> +defined organic + +> +parent + +> +tested chemical + +> +Adipamide + +> +628-94-4 + +> +single chemical compound + +> +hexanediamide + +> +NC(=O)CCCCC(=O)N + +> +NC(=O)CCCCC(=O)N + +> +InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2 + +> +GVNWZKBFMFUVNX-UNXFWZPKCL + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +http://potency.berkeley.edu/chempages/ADIPAMIDE.html + +$$$$ + + + + 18 19 0 0 0 0 0 0 0 0 2 V2000 + 3.2537 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2537 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4062 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4062 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1011 -4.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9682 -0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6649 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1011 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8866 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7006 -3.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0038 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5587 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6687 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7733 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5446 -5.0800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 6.7644 -6.1527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 8.8656 -5.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 4 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 10 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 +M CHG 2 16 1 17 -1 +M END +> +20033 + +> +33 + +> +20033 + +> +34_CPDBAS_v5c + +> +C11H8N2O5 + +> +248.1916 + +> +defined organic + +> +parent + +> +tested chemical + +> +AF-2 + +> +3688-53-7 + +> +single chemical compound + +> +stereochem + +> +(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide + +> +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1 + +> +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1 + +> +InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2 + +> +LYAHJFZLDZDIOH-SDXKRDFODJ + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse; hamster + +> +active + +> +29.4 + +> +0.118456869612026 + +> +35 + +> +TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results + +> +mammary gland + +> +mammary gland + +> +active + +> +131 + +> +0.527818024461747 + +> +31 + +> +TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results + +> +stomach + +> +stomach + +> +active + +> +164 + +> +0.660779816883408 + +> +30 + +> +TD50 is harmonic mean of more than one positive test + +> +esophagus; stomach + +> +stomach + +> +active + +> +active + +> +active + +> +multisite active; multisex active; multispecies active + +> +structure modified v5b + +> +http://potency.berkeley.edu/chempages/AF-2.html + +$$$$ + + + + 25 29 0 0 1 0 0 0 0 0 1 V2000 + 5.7454 -4.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5929 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5929 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4403 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2878 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2878 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4403 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1352 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2999 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8458 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1630 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7454 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8980 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8980 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8859 -4.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3399 -6.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0227 -5.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4768 -7.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4647 -8.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6172 -7.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6969 -5.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6658 -6.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7454 -0.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 15 2 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 9 10 1 6 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 23 1 1 0 0 0 + 18 19 1 0 0 0 0 + 18 22 1 6 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 24 25 1 0 0 0 0 +M END +> +20034 + +> +34 + +> +20034 + +> +35_CPDBAS_v5c + +> +C17H14O6 + +> +314.294 + +> +defined organic + +> +parent + +> +tested chemical + +> +Aflatoxicol + +> +29611-03-8 + +> +single chemical compound + +> +stereochem + +> +(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one + +> +O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC + +> +O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC + +> +InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1 + +> +WYIWLDSPNDMZIT-BTKFHORUBM + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +active + +> +0.00247 + +> +7.85888372033828E-06 + +> +78 + +> +liver + +> +active + +> +active + +> +http://potency.berkeley.edu/chempages/AFLATOXICOL.html + +$$$$ + + + + 23 27 0 0 0 0 0 0 0 0 1 V2000 + 5.4986 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3531 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1987 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0444 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0444 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1987 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3531 -5.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1987 -7.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7843 -5.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3701 -6.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7843 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1987 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3531 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4986 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7675 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5430 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7675 -3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5430 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8119 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8119 -3.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0444 -1.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 15 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +> +20035 + +> +35 + +> +20035 + +> +36_CPDBAS_v5c + +> +C17H12O6 + +> +312.2736 + +> +defined organic + +> +parent + +> +tested chemical + +> +Aflatoxin B1 + +> +1162-65-8 + +> +single chemical compound + +> +4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione + +> +C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC + +> +C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC + +> +InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 + +> +OQIQSTLJSLGHID-UHFFFAOYAB + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse; rhesus; cynomolgus; tree shrew + +> +active + +> +0.0032 + +> +1.02474240537785E-05 + +> +77 + +> +TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results + +> +kidney; large intestine; liver + +> +large intestine; liver + +> +active + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0.0082 + +> +gall bladder; liver; vascular system + +> +0.0201 + +> +gall bladder; liver; vascular system + +> +Tree Shrew (TD50=0.0269; Target Sites=liver) + +> +active + +> +active + +> +active + +> +multisite active; multisex active; multispecies active + +> +TD50_Rat_Note modified v5a + +> +http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html + +$$$$ + + + + 24 28 0 0 0 0 0 0 0 0 1 V2000 + 6.7674 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7674 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6244 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4723 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6244 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4723 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3202 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3202 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0593 -5.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2791 -4.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6244 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9195 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0593 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4814 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0181 -4.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6244 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0716 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2610 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9195 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9195 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7947 -6.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0716 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9558 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 20 2 0 0 0 0 + 13 19 1 0 0 0 0 + 15 18 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 2 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 +M END +> +20036 + +> +36 + +> +20036 + +> +37_CPDBAS_v5c + +> +C17H12O7 + +> +328.273 + +> +defined organic + +> +parent + +> +representative component in mixture + +> +Aflatoxin, crude + +> +1402-68-2 + +> +mixture or formulation + +> +mixture of aflatoxins, structure shown G1 [1165-39-5] + +> +5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione + +> +O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1 + +> +O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1 + +> +InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 + +> +XWIYFDMXXLINPU-UHFFFAOYAD + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +0.00299 + +> +50 + +> +TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active + +> +liver + +> +active + +> +0.343 + +> +50 + +> +hematopoietic system + +> +active + +> +active + +> +active + +> +multisite active; multispecies active + +> +TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture + +> +http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html + +$$$$ + + + + 0 0 0 0 0 0 0 0 0 0 1 V2000 +M END +> +20037 + +> +20037 + +> +38_CPDBAS_v5c + +> +no structure + +> +no structure + +> +Agar + +> +9002-18-0 + +> +mixture or formulation + +> +InChI=1// + +> +MOSFIJXAXDLOML-UHFFFAOYAM + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +TR 230 + +> +http://potency.berkeley.edu/chempages/AGAR.html + +$$$$ + + + + 15 15 0 0 0 0 0 0 0 0 1 V2000 + 5.7597 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1706 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7597 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6306 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4807 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3101 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6306 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2094 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3592 -0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9096 -2.7245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4807 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1706 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9096 -0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0802 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 + 1 11 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 6 2 0 0 0 0 + 2 13 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 10 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +20038 + +> +38 + +> +20038 + +> +39_CPDBAS_v5c + +> +C11H11ClO3 + +> +226.6562 + +> +defined organic + +> +parent + +> +tested chemical + +> +Alclofenac + +> +22131-79-9 + +> +single chemical compound + +> +[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid + +> +C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl + +> +C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl + +> +InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H + +> +ARHWPKZXBHOEEE-NDKGDYFDCL + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +Rat added v2a + +> +http://potency.berkeley.edu/chempages/ALCLOFENAC.html + +$$$$ + + + + 12 11 0 0 0 0 0 0 0 0 1 V2000 + 0.8456 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9938 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1497 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2978 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4537 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6019 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6019 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7578 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7578 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3343 -2.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6609 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 +M END +> +20039 + +> +39 + +> +39223 + +> +40_CPDBAS_v5c + +> +C7H14N2O2S + +> +190.2633 + +> +defined organic + +> +parent + +> +tested chemical + +> +Aldicarb + +> +116-06-3 + +> +single chemical compound + +> +(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime + +> +CC(C=NOC(=O)NC)(SC)C + +> +CC(C=NOC(=O)NC)(SC)C + +> +InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H + +> +QGLZXHRNAYXIBU-RVKZGWQMDN + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +TR 136 + +> +http://potency.berkeley.edu/chempages/ALDICARB.html + +$$$$ + + + + 18 21 0 0 0 0 0 0 0 0 1 V2000 + 4.3850 -2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2104 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1821 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1845 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3567 -1.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5400 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9188 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8869 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3887 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0615 -0.3260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6126 -4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1501 -2.7798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3653 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6052 -4.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7073 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2657 -4.4404 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5449 -5.2337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 11 2 0 0 0 0 + 4 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 11 1 0 0 0 0 + 11 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 18 2 0 0 0 0 +M END +> +20040 + +> +40 + +> +20040 + +> +41_CPDBAS_v5c + +> +C12H8Cl6 + +> +364.9099 + +> +defined organic + +> +parent + +> +tested chemical + +> +Aldrin + +> +309-00-2 + +> +single chemical compound + +> +stereochem + +> +1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene + +> +ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2 + +> +ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2 + +> +InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2 + +> +QBYJBZPUGVGKQQ-UHFFFAOYAT + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +1.27 + +> +3.48031116722237E-03 + +> +56 + +> +TD50 is harmonic mean of more than one positive test + +> +liver + +> +liver + +> +active + +> +active + +> +TR 21; final call in CPDB differs due to additional data + +> +http://potency.berkeley.edu/chempages/ALDRIN.html + +$$$$ + + + + 23 22 0 0 0 0 0 0 0 0 2 V2000 + 13.2448 -7.3111 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 + 12.6753 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6753 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5230 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5230 -4.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3707 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3707 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5230 -5.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8475 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1853 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5230 -7.3111 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.9138 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1523 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3046 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6092 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2184 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3707 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5230 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 2 0 0 0 0 + 3 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 +M CHG 2 1 1 11 -1 +M END +> +20041 + +> +41 + +> +20041 + +> +42_CPDBAS_v5c + +> +C18H29NaO3S + +> +348.4758 + +> +defined organic + +> +salt Na + +> +representative isomer in mixture + +> +Alkylbenzenesulfonate, linear + +> +42615-29-2 + +> +mixture or formulation + +> +mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2 + +> +sodium 4-(dodecan-2-yl)benzenesulfonate + +> +O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+] + +> +O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O + +> +InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m + +> +GHRHULTYHYEOQB-MFZBKVKLCJ + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +structure modified v5b + +> +http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html + +$$$$ + + + + 14 13 0 0 0 0 0 0 0 0 2 V2000 + 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1547 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3093 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4640 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6186 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7733 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9152 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0699 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2245 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3792 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5338 -1.1547 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 12.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8740 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6885 -1.8271 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 +M CHG 2 11 1 14 -1 +M END +> +20042 + +> +42 + +> +20042 + +> +43_CPDBAS_v5c + +> +C12H27NO + +> +201.3489 + +> +defined organic + +> +parent + +> +representative isomer in mixture + +> +Alkyldimethylamine oxides, commercial grade + +> +NOCAS + +> +mixture or formulation + +> +mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12 + +> +decyl(dimethyl)amine oxide + +> +[O-][N+](C)(C)CCCCCCCCCC + +> +[O-][N+](C)(C)CCCCCCCCCC + +> +InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 + +> +ZRKZFNZPJKEWPC-UHFFFAOYAU + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html + +$$$$ + + + + 11 11 0 0 0 0 0 0 0 0 1 V2000 + 4.2744 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2901 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4278 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2095 -2.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3216 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9892 -0.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5773 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7336 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7336 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8831 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 +M END +> +20043 + +> +43 + +> +20043 + +> +44_CPDBAS_v5c + +> +C4H6N4O3 + +> +158.1164 + +> +defined organic + +> +parent + +> +tested chemical + +> +Allantoin + +> +97-59-6 + +> +single chemical compound + +> +1-(2,5-dioxoimidazolidin-4-yl)urea + +> +O=C1C(NC(=O)N1)NC(=O)N + +> +O=C1C(NC(=O)N1)NC(=O)N + +> +InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2 + +> +POJWUDADGALRAB-BANUENCFCI + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +http://potency.berkeley.edu/chempages/ALLANTOIN.html + +$$$$ + + + + 4 3 0 0 0 0 0 0 0 0 1 V2000 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 +M END +> +20044 + +> +44 + +> +20044 + +> +45_CPDBAS_v5c + +> +C3H6O + +> +58.0791 + +> +defined organic + +> +parent + +> +tested chemical + +> +Allyl alcohol + +> +107-18-6 + +> +single chemical compound + +> +prop-2-en-1-ol + +> +C=CCO + +> +C=CCO + +> +InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2 + +> +XXROGKLTLUQVRX-UHFFFAOYAC + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +Mutagenicity_SAL_CPDB added v3a + +> +http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html + +$$$$ + + + + 4 3 0 0 0 0 0 0 0 0 1 V2000 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 +M END +> +20045 + +> +45 + +> +39231 + +> +46_CPDBAS_v5c + +> +C3H5Cl + +> +76.5248 + +> +defined organic + +> +parent + +> +tested 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0 0 0 0 0 0 0 0 0 0 0 0 + 7.0895 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 1 0 0 0 0 +M END +> +20046 + +> +46 + +> +39232 + +> +47_CPDBAS_v5c + +> +C6H10O2 + +> +114.1424 + +> +defined organic + +> +parent + +> +tested chemical + +> +Allyl glycidyl ether + +> +106-92-3 + +> +single chemical compound + +> +2-[(allyloxy)methyl]oxirane + +> +C=CCOCC1CO1 + +> +C=CCOCC1CO1 + +> +InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2 + +> +LSWYGACWGAICNM-UHFFFAOYAR + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +182 + +> +1.59449950237598 + +> +26 + +> +nasal cavity + +> +no positive results + +> +active + +> +active + +> +TR 376 + +> +http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html + +$$$$ + + + + 6 5 0 0 0 0 0 0 0 0 1 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0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 +M CHG 6 4 -1 5 -1 9 -1 10 -1 11 3 12 1 +M END +> +20051 + +> +51 + +> +39234 + +> +52_CPDBAS_v5c + +> +AlKO8S2 + +> +258.18674 + +> +inorganic + +> +tested chemical + +> +Aluminum potassium sulfate + +> +10043-67-1 + +> +single chemical compound + +> +aluminum potassium sulfate + +> +O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+] + +> +InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2 + +> +GRLPQNLYRHEGIJ-MHPHYJPNCZ + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html + +$$$$ + + + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8114 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9637 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8114 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3296 -3.8195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 17 18 1 0 0 0 0 +M END +> +20054 + +> +54 + +> +20054 + +> +55_CPDBAS_v5c + +> +C14H15ClN2 + +> +246.7353 + +> +defined organic + +> +complex HCl + +> +tested chemical + +> +3-Amino-9-ethylcarbazole.HCl + +> +6109-97-3 + +> +single chemical compound + +> +parent [132-32-1] + +> +9-ethyl-9H-carbazol-3-amine hydrochloride + +> +CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl + +> +CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) + +> +InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H + +> +UUYSTZWIFZYHRM-UHFFFAOYAB + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +57.2 + +> +0.231827387487725 + +> +32 + +> +TD50 is harmonic mean of more than one positive test + +> +ear Zymbals gland; liver; skin + +> +ear Zymbals gland; liver; uterus + +> +active + +> +38.6 + +> +0.156442957290667 + +> +37 + +> +TD50 is harmonic mean of more than one positive test + +> +liver + +> +liver + +> +active + +> +active + +> +active + +> +multisite active; multisex active; multispecies active + +> +TR 93 + +> +http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html + +$$$$ + + + + 16 18 0 0 0 0 0 0 0 0 1 V2000 + 2.8854 -1.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0066 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1011 -2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6584 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9547 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0066 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0312 -4.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3168 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6738 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6738 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2469 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3934 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3235 -4.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6145 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3475 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 10 2 0 0 0 0 + 7 11 2 0 0 0 0 + 8 13 2 0 0 0 0 + 9 12 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> +20055 + +> +55 + +> +20055 + +> +56_CPDBAS_v5c + +> +C14H15N2 + +> +210.2744 + +> +defined organic + +> +parent + +> +representative component in mixture + +> +3-Amino-9-ethylcarbazole mixture + +> +NOCAS + +> +mixture or formulation + +> +mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1] + +> +9-ethyl-9H-carbazol-3-amine + +> +CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) + +> +CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) + +> +InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3 + +> +OXEUETBFKVCRNP-UHFFFAOYAV + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +26.4 + +> +50 + +> +TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active + +> +ear Zymbals gland; liver; skin + +> +ear Zymbals gland + +> +active + +> +38 + +> +50 + +> +TD50 is harmonic mean of more than one positive test + +> +liver + +> +liver + +> +active + +> +active + +> +active + +> +multisite active; multisex active; multispecies active + +> +TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture + +> +TR 93 + +> +http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html + +$$$$ + + + + 20 21 0 0 0 0 0 0 0 0 1 V2000 + 14.3944 -3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1277 -2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8542 -1.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1345 -3.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8822 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8026 -4.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7230 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4563 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4775 -2.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2108 -3.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2176 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9509 -2.8789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9720 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6621 -2.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.1084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8925 -0.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1016 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2531 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1405 -2.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4648 -2.1592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 +M END +> +20056 + +> +56 + +> +39236 + +> +57_CPDBAS_v5c + +> +C9H14N8S3 + +> +330.4561 + +> +defined organic + +> +parent + +> +tested chemical + +> +3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole + +> +78441-84-6 + +> +single chemical compound + +> +BL-6341 + +> +1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine + +> +N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1 + +> +N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1 + +> +InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2 + +> +MOMKQYRYLQUFMV-GVMYFUFNCD + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +4990 + +> +15.1003416187506 + +> +14 + +> +TD50 is harmonic mean of more than one positive test + +> +stomach + +> +stomach + +> +active + +> +active + +> +active + +> +multisex active + +> +Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct + +> +http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html + +$$$$ + + + + 18 20 0 0 0 0 0 0 0 0 1 V2000 + 4.6526 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9902 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6526 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9853 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6477 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6526 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9902 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6575 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9951 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9951 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6575 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9951 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6624 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6624 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9804 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6477 -3.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 +M END +> +20057 + +> +57 + +> +20057 + +> +58_CPDBAS_v5c + +> +C15H11NO2 + +> +237.2533 + +> +defined organic + +> +parent + +> +tested chemical + +> +1-Amino-2-methylanthraquinone + +> +82-28-0 + +> +single chemical compound + +> +C.I. 60700 + +> +1-amino-2-methylanthracene-9,10-dione + +> +O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N + +> +O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N + +> +InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3 + +> +ZLCUIOWQYBYEBG-UHFFFAOYAP + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +59.2 + +> +0.249522345948402 + +> +32 + +> +TD50 is harmonic mean of more than one positive test + +> +kidney; liver + +> +liver + +> +active + +> +174 + +> +0.733393381672668 + +> +30 + +> +no positive results + +> +liver + +> +active + +> +active + +> +active + +> +multisite active; multisex active; multispecies active + +> +TR 111 + +> +http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html + +$$$$ + + + + 14 15 0 0 0 0 0 0 0 0 2 V2000 + 2.3652 -3.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1511 -2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2950 -1.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5900 -1.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2555 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5865 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4768 -1.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6908 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5469 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2430 -3.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8419 -1.3310 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.8419 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9931 -1.9965 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 +M CHG 2 11 1 13 -1 +M END +> +20058 + +> +58 + +> +20058 + +> +59_CPDBAS_v5c + +> +C6H4N4O4 + +> +196.122 + +> +defined organic + +> +parent + +> +tested chemical + +> +2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole + +> +3775-55-1 + +> +single chemical compound + +> +5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine + +> +O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N + +> +O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N + +> +InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2 + +> +VTWQUFUBSCXPOW-IAUQMDSZCD + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +3.67 + +> +1.87128420065062E-02 + +> +44 + +> +kidney; lung; mammary gland; stomach + +> +active + +> +active + +> +active + +> +multisite active + +> +http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html + +$$$$ + + + + 14 15 0 0 0 0 0 0 0 0 2 V2000 + 8.4233 -3.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5389 -2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2248 -2.6870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6857 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3970 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4957 -2.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2743 -1.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0698 -1.9626 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.1877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 0.9266 -3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5523 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6713 -0.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8168 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 +M CHG 2 8 1 9 -1 +M END +> +20059 + +> +59 + +> +20059 + +> +60_CPDBAS_v5c + +> +C6H4N4O3S + +> +212.1826 + +> +defined organic + +> +parent + +> +tested chemical + +> +2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole + +> +712-68-5 + +> +single chemical compound + +> +5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine + +> +NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1 + +> +NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1 + +> +InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2 + +> +SXZZHGJWUBJKHH-IAUQMDSZCG + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0.662 + +> +3.11995422810353E-03 + +> +52 + +> +kidney; lung; mammary gland; stomach + +> +active + +> +active + +> +active + +> +multisite active + +> +http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html + +$$$$ + + + + 14 15 0 0 0 0 0 0 0 0 2 V2000 + 5.7002 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4855 -1.6853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7473 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7473 -3.4236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4855 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8238 -1.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3678 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5825 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3207 -3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3207 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5825 -1.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2442 -1.3147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.7912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1.4471 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 5 2 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 +M CHG 2 12 1 13 -1 +M END +> +20060 + +> +60 + +> +39237 + +> +61_CPDBAS_v5c + +> +C7H5N3O3S + +> +211.1948 + +> +defined organic + +> +parent + +> +tested chemical + +> +2-Amino-4-(5-nitro-2-furyl)thiazole + +> +38514-71-5 + +> +single chemical compound + +> 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0.0000 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6683 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9896 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6579 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9844 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6527 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9793 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6475 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9793 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6527 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9741 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6475 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 2 0 0 0 0 +M END +> +20069 + +> +69 + +> +20069 + +> +70_CPDBAS_v5c + +> +C14H15N3 + +> +225.289 + +> 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0 0 0 0 0 0 0 0 0 + 3.9937 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3308 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9969 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3276 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9906 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3245 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9875 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3245 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9906 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3308 -3.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6567 -3.6343 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +20072 + +> +72 + +> +20072 + +> +73_CPDBAS_v5c + +> +C12H12ClN + +> +205.6865 + +> +defined organic + +> +complex HCl + +> +tested chemical + +> +4-Aminodiphenyl.HCl + +> 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0 0 0 0 0 0 0 0 0 0 + 5.3363 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4420 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2326 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9382 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 +M END +> +20073 + +> +73 + +> +39239 + +> +74_CPDBAS_v5c + +> +C12H9NO + +> +183.2092 + +> +defined organic + +> +parent + +> +tested chemical + +> +2-Aminodiphenylene oxide + +> +3693-22-9 + +> +single chemical compound + +> +dibenzo[b,d]furan-2-amine + +> +NC3=CC1=C(C=C3)OC2=C1C=CC=C2 + +> +NC3=CC1=C(C=C3)OC2=C1C=CC=C2 + +> +InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2 + +> +FFYZMBQLAYDJIG-UHFFFAOYAK + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +4.24 + +> +0.023142942603319 + +> +47 + +> +TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable + +> +liver; urinary bladder + +> +liver + +> +active + +> +active + +> +active + +> +multisite active; multisex active + +> +http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html + +$$$$ + + + + 12 12 0 0 0 0 0 0 0 0 1 V2000 + 4.0663 -4.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6134 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3039 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7568 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0663 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9228 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5241 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3039 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1519 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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+> +10589-74-9 + +> +single chemical compound + +> +1-nitroso-1-pentylurea + +> +O=C(N(CCCCC)N=O)N + +> +O=C(N(CCCCC)N=O)N + +> +InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2 + +> +YYTNAQDGJQPZFU-IAUQMDSZCI + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0.555 + +> +3.48645246237772E-03 + +> +51 + +> +TD50 is harmonic mean of more than one positive test + +> +hematopoietic system; lung; stomach + +> +hematopoietic system; lung; mammary gland; stomach; uterus + +> +active + +> +active + +> +active + +> +multisite active; multisex active + +> +TD50_Rat modified v5a + +> +http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html + +$$$$ + + + + 0 0 0 0 0 0 0 0 0 0 1 V2000 +M END +> +20085 + +> +20085 + +> +86_CPDBAS_v5c + +> +no structure + +> +no structure + +> +Amylopectin sulfate + +> +9047-13-6 + +> +macromolecule + +> +non-linear polymer of glucose (Merck - amylopectic) + +> +InChI=1// + +> +MOSFIJXAXDLOML-UHFFFAOYAM + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +283 + +> +50 + +> +TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active + +> +large intestine + +> +active + +> +active + +> +TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture + +> +http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html + +$$$$ + + + + 11 11 0 0 0 0 0 0 0 0 1 V2000 + 0.6773 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6640 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9921 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6561 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9842 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6482 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9842 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6561 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9763 -2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6403 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 +M END +> +20086 + +> +86 + +> +20086 + +> +87_CPDBAS_v5c + +> +C10H12O + +> +148.2017 + +> +defined organic + +> +parent + +> +representative isomer in mixture + +> +Anethole + +> +104-46-1 + +> +mixture or formulation + +> +mixture of Z [25679-28-1], E [4180-23-8] isomers, structure shown Z, stereochem + +> +1-(methyloxy)-4-[(1Z)-prop-1-en-1-yl]benzene + +> +CC=CC1=CC=C(C=C1)OC + +> +CC=CC1=CC=C(C=C1)OC + +> +InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- + +> +RUVINXPYWBROJD-ARJAWSKDBC + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +http://potency.berkeley.edu/chempages/ANETHOLE.html + +$$$$ + + + + 11 11 0 0 0 0 0 0 0 0 1 V2000 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9934 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3249 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9801 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3183 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9867 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3116 -1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9734 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 +M END +> +20087 + +> +87 + +> +20087 + +> +88_CPDBAS_v5c + +> +C10H12O + +> +148.2017 + +> +defined organic + +> +parent + +> +tested chemical + +> +trans-Anethole + +> +4180-23-8 + +> +single chemical compound + +> +stereochem + +> +1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene + +> +C/C=C/C1=CC=C(C=C1)OC + +> +C/C=C/C1=CC=C(C=C1)OC + +> +InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ + +> +RUVINXPYWBROJD-ONEGZZNKBR + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +http://potency.berkeley.edu/chempages/trans-ANETHOLE.html + +$$$$ + + + + 17 18 0 0 1 0 0 0 0 0 1 V2000 + 3.5180 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5813 -0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9254 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6745 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2571 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9962 -1.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3403 -3.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1403 -4.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2559 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2522 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9776 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3937 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6658 -3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9378 -3.7962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0732 -2.1068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2484 -4.6310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 1 0 0 0 + 1 3 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 6 0 0 0 + 5 7 1 6 0 0 0 + 6 13 1 0 0 0 0 + 7 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 1 0 0 0 + 10 12 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 1 0 0 0 0 +M END +> +20088 + +> +88 + +> +20088 + +> +89_CPDBAS_v5c + +> +C8H11Cl3O6 + +> +309.52834 + +> +defined organic + +> +parent + +> +tested chemical + +> +Anhydroglucochloral + +> +15879-93-3 + +> +single chemical compound + +> +Chlorlose-alpha, stereochem + +> +1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose + +> +O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2 + +> +O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2 + +> +InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1 + +> +OJYGBLRPYBAHRT-IPQSZEQABF + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +structure modified v5b + +> +http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html + +$$$$ + + + + 16 17 0 0 0 0 0 0 0 0 1 V2000 + 0.0000 -3.9909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1529 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1529 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3058 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4587 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4587 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3058 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6036 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7565 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7565 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9094 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0623 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0623 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9094 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9094 -5.3211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3058 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +20089 + +> +89 + +> +20089 + +> +90_CPDBAS_v5c + +> +C9H5Cl3N4 + +> +275.5218 + +> +defined organic + +> +parent + +> +tested chemical + +> +Anilazine + +> +101-05-3 + +> +single chemical compound + +> +4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine + +> +ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl + +> +ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl + +> +InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H + +> +IMHBYKMAHXWHRP-NDKGDYFDCD + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive; multispecies inactive + +> +TR 104 + +> +http://potency.berkeley.edu/chempages/ANILAZINE.html + +$$$$ + + + + 7 7 0 0 0 0 0 0 0 0 1 V2000 + 0.0000 -1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 +M END +> +20090 + +> +90 + +> +20090 + +> +91_CPDBAS_v5c + +> +C6H7N + +> +93.1265 + +> +defined organic + +> +parent + +> +tested chemical + +> +Aniline + +> +62-53-3 + +> +single chemical compound + +> +aniline + +> +NC1=CC=CC=C1 + +> +NC1=CC=CC=C1 + +> +InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 + +> +PAYRUJLWNCNPSJ-UHFFFAOYAP + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +inactive + +> +0 + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +http://potency.berkeley.edu/chempages/ANILINE.html + +$$$$ + + + + 9 8 0 0 0 0 0 0 0 0 1 V2000 + 0.0000 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3279 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9939 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3219 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9878 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3219 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9939 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3279 -3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6599 -3.6329 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 +M END +> +20091 + +> +91 + +> +20091 + +> +92_CPDBAS_v5c + +> +C6H8ClN + +> +129.5874 + +> +defined organic + +> +complex HCl + +> +tested chemical + +> +Aniline.HCl + +> +142-04-1 + +> +single chemical compound + +> +parent [62-53-3] + +> +aniline hydrochloride + +> +NC1=CC=CC=C1[H]Cl + +> +NC1=CC=CC=C1 + +> +InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H + +> +MMCPOSDMTGQNKG-UHFFFAOYAJ + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +inactive + +> +269 + +> +2.07581909969642 + +> +22 + +> +TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results + +> +peritoneal cavity; spleen; vascular system + +> +peritoneal cavity + +> +active + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +active + +> +active + +> +multisite active; multisex active + +> +TR 130 + +> +http://potency.berkeley.edu/chempages/ANILINE.HCl.html + +$$$$ + + + + 11 10 0 0 0 0 0 0 0 0 1 V2000 + 1.9960 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6614 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9921 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6574 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9921 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6614 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9960 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6653 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5988 -4.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9247 -4.7867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 +M END +> +20092 + +> +92 + +> +20092 + +> +93_CPDBAS_v5c + +> +C7H10ClNO + +> +159.6134 + +> +defined organic + +> +complex HCl + +> +tested chemical + +> +o-Anisidine.HCl + +> +134-29-2 + +> +single chemical compound + +> +parent [90-04-0] + +> +2-methoxyaniline hydrochloride + +> +C1(=C(C=CC=C1)N)OC.[H]Cl + +> +C1(=C(C=CC=C1)N)OC + +> +InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H + +> +XCZCWGVXRBJCCD-UHFFFAOYAX + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +active + +> +29.7 + +> +0.186074602758916 + +> +33 + +> +TD50 is harmonic mean of more than one positive test + +> +kidney; thyroid gland; urinary bladder + +> +urinary bladder + +> +active + +> +966 + +> +6.0521234432698 + +> +19 + +> +TD50 is harmonic mean of more than one positive test + +> +urinary bladder + +> +urinary bladder + +> +active + +> +active 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6657 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6657 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9896 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6553 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6553 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 +M END +> +20094 + +> +94 + +> +20094 + +> +95_CPDBAS_v5c + +> +C7H7NO2 + +> +137.136 + +> +defined organic + +> +parent + +> +tested chemical + +> +Anthranilic acid + +> +118-92-3 + +> +single chemical compound + +> +2-aminobenzoic acid + +> +NC1=C(C=CC=C1)C(=O)O + +> +NC1=C(C=CC=C1)C(=O)O + +> +InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H + +> +RWZYAGGXGHYGMB-BGGKNDAXCO + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +inactive + +> +0 + +> +no positive 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3006 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 +M END +> +20095 + +> +95 + +> +20095 + +> +96_CPDBAS_v5c + +> +C14H8O2 + +> +208.2121 + +> +defined organic + +> +parent + +> +tested chemical + +> +9,10-Anthraquinone + +> +84-65-1 + +> +single chemical compound + +> +9,10-anthraquinone + +> +O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 + +> +O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 + +> +InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H + +> +RZVHIXYEVGDQDX-UHFFFAOYAA + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +active + +> +0 + +> +no positive results + +> +no positive results + +> +no positive results + +> +inactive + +> +inactive + +> +inactive + +> +multisex inactive + +> +http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html + +$$$$ + + + + 33 30 0 0 0 0 0 0 0 0 2 V2000 + 12.0104 -4.5373 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 + 2.4492 -4.9297 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 + 15.6998 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6637 -7.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3920 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4779 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3004 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1543 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3079 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1461 -7.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8281 -7.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7994 -7.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0287 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4055 -4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7414 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3379 -5.2123 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3175 -4.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3018 -5.9816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.7100 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3898 -5.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9973 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9598 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2472 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5987 -4.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6868 -4.4588 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 8.5250 -5.1966 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4574 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8656 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5612 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1530 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1107 -2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6738 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 31 2 0 0 0 0 + 13 20 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 33 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 32 2 0 0 0 0 + 25 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 31 1 0 0 0 0 + 30 31 1 0 0 0 0 +M CHG 4 1 1 2 1 19 -1 26 -1 +M END +> +20096 + +> +96 + +> +39240 + +> +97_CPDBAS_v5c + +> +C8H10K2O15Sb2 + +> +667.8726 + +> +organometallic + +> +tested chemical + +> +Antimony potassium tartrate + +> +28300-74-5 + +> +single chemical compound + +> +dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate + +> +[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O + +> +InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;; + +> +WBTCZEPSIIFINA-DYFLWLNICK + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +inactive + +> +0 + +> +no positive results + +> +inactive + +> +inactive + +> +http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html + +$$$$ + + + + 21 21 0 0 0 0 0 0 0 0 1 V2000 + 8.0682 -5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0682 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9285 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7737 -3.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6190 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4642 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3095 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3095 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4642 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6190 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1547 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8146 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4949 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2230 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3777 -3.8092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3777 -5.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5325 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6872 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8420 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9967 -3.8092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +> +20097 + +> +97 + +> +20097 + +> +98_CPDBAS_v5c + +> +C15H23ClO4S + +> +334.8587 + +> +defined organic + +> +parent + +> +tested chemical + +> +Aramite + +> +140-57-8 + +> +single chemical compound + +> +2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite + +> +CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl + +> +CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl + +> +InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3 + +> +YKFRAOGHWKADFJ-UHFFFAOYAL + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat; mouse + +> +96.7 + +> +0.288778520611828 + +> +31 + +> +TD50 is harmonic mean of more than one positive test + +> +liver + +> +active + +> +158 + +> +0.471840809272687 + +> +32 + +> +liver + +> +no positive results + +> +active + +> +active + +> +active + +> +multispecies active + +> +http://potency.berkeley.edu/chempages/ARAMITE.html + +$$$$ + + + + 13 12 0 0 0 0 0 0 0 0 1 V2000 + 4.6515 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3171 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6482 -1.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3137 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6482 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3171 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3278 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6622 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3278 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6622 -1.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3311 -2.3477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 6 2 0 0 0 0 + 1 8 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 10 1 0 0 0 0 + 12 13 1 0 0 0 0 +M END +> +20098 + +> +98 + +> +20098 + +> +99_CPDBAS_v5c + +> +C8H14ClNO2 + +> +191.6571 + +> +defined organic + +> +complex HCl + +> +tested chemical + +> +Arecoline.HCl + +> +61-94-9 + +> +single chemical compound + +> +parent [63-75-2] + +> +methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride + +> +O=C(OC)C1=CCCN(C)C1.[H]Cl + +> +O=C(OC)C1=CCCN(C)C1 + +> +InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H + +> +LQSWCSYIDIBGRR-UHFFFAOYAO + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +mouse + +> +39.5 + +> +0.206097243462413 + +> +36 + +> +TD50 is harmonic mean of more than one positive test + +> +lung; stomach; vascular system + +> +lung; vascular system + +> +active + +> +active + +> +active + +> +multisite active; multisex active + +> +http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html + +$$$$ + + + + 26 28 0 0 0 0 0 0 0 0 2 V2000 + 4.6012 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9551 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4264 -7.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.6012 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6530 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9032 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5493 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9551 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9032 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0069 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6530 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0069 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3564 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1244 -7.5675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.2516 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0725 -8.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3089 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8416 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7147 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5258 -6.2361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.5493 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4975 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8416 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4975 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7897 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.4949 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 9 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 11 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 19 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 17 1 0 0 0 0 + 15 17 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 24 2 0 0 0 0 + 21 23 2 0 0 0 0 + 22 25 1 0 0 0 0 + 23 24 1 0 0 0 0 +M CHG 4 3 1 14 -1 20 -1 26 1 +M END +> +20099 + +> +99 + +> +20099 + +> +100_CPDBAS_v5c + +> +C17H10NNaO7 + +> +363.2536 + +> +defined organic + +> +salt Na + +> +representative component in mixture + +> +Aristolochic acid, sodium salt (77% AA I, 21% AA II) + +> +10190-99-5 + +> +mixture or formulation + +> +structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9] + +> +sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate + +> +[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+] + +> +[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O + +> +InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m + +> +BQVOPWJSBBMGBR-KEMNOBITCY + +> +Carcinogenicity + +> +TD50; Tumor Target Sites + +> +rat + +> +active + +> +0.0141 + +> +50 + +> +TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active + +> +stomach + +> +stomach + +> +active + +> +active + +> +active + +> +multisex active + +> +kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture + +> +http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html + +$$$$ diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv new file mode 100644 index 0000000..a726ad8 --- /dev/null +++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv @@ -0,0 +1,436 @@ +STRUCTURE_SMILES,TD50_Mouse_mmol +ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000485 +ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000366 +CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,0.000077 +OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.000146 +N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0.000317 +CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,0.000328 +ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.000437 +OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,0.000491 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b/test/data/LOAEL_log_mg_corrected_smiles.csv @@ -0,0 +1,568 @@ +SMILES,LOAEL_log_mg_kg_bw_day +'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',3.57275546515422 +'O1C(=O)C(O)=C(O)C1C(O)CO',3.48444220764241 +'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.69897000433602 +'c(cccc1)(c1)C(C)C',2.66464197555613 +'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.77815125038364 +'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',3.64689362416774 +'O=C(OC(OC(OC1C)C)C1)C',2.09691001300806 +'Oc(c(ccc1)C)c1C',0.778151250383644 +'Oc(ccc(c1C)C)c1',1.14612803567824 +'O=C(OCC)C=C',2.39445168082622 +'c(cccc1)(c1)CC',2.61066016308988 +'OCCO',2.39794000867204 +'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',3.39794000867204 +'O=C',1.91381385238372 +'O=C(O)C=CC(=O)O',3.03382569395331 +'OCC(O)CO',3.83777776955373 +'O=C(OC)c(ccc(O)c1)c1',3.17609125905568 +'O=C(OCCC)c(ccc(O)c1)c1',3.17609125905568 +'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.69897000433602 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+'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/test/data/acetaldehyde.sdf b/test/data/acetaldehyde.sdf new file mode 100644 index 0000000..de8dbd1 --- /dev/null +++ b/test/data/acetaldehyde.sdf @@ -0,0 +1,14 @@ + + + + 3 2 0 0 0 0 0 0 0 0 1 V2000 + 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 +M END +> +active + +$$$$ diff --git a/test/data/boiling_points.ext.sdf b/test/data/boiling_points.ext.sdf new file mode 100644 index 0000000..e83ba77 --- /dev/null +++ b/test/data/boiling_points.ext.sdf @@ -0,0 +1,11460 @@ + + CDK 0203121541 + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.4782 1.4782 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3904 1.4782 1.4782 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0268 3.1273 1.4782 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0268 0.6534 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0277 0.6528 2.9061 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END +> +378 + +$$$$ + + CDK 0203121541 + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.1275 1.1275 1.1275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9513 1.1275 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4559 2.3710 1.1275 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4559 0.5051 2.2040 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4551 0.5060 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 +M END +> +191.7 + +$$$$ + + CDK 0203121541 + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.4761 1.4761 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2227 1.4761 1.4761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8939 3.1226 1.4761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8942 0.6529 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8939 0.6526 2.9018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END +> +349.8 + +$$$$ + + CDK 0203121541 + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.1423 1.1423 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4791 1.1423 1.1423 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6964 2.4025 1.1423 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6970 0.5135 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6968 0.5112 2.2332 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END +> +145.1 + +$$$$ + + CDK 0203121541 + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.7815 0.7815 0.7815 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6535 0.7815 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9274 2.6334 0.7815 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9282 0.4651 2.6061 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1840 0.1642 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 +M END +> +422.3 + +$$$$ + + CDK 0203121541 + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.1977 1.1977 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0199 1.1977 1.1977 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7337 2.4613 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7339 0.6689 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8210 0.6357 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END +> +232.3 + +$$$$ + + CDK 0203121541 + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.1428 1.1428 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 1.1428 1.1428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6360 2.8567 1.1428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6712 0.5103 0.0500 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7553 0.6233 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END +> +282 + +$$$$ + + CDK 0203121541 + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.5189 1.5189 1.5189 C 0 0 0 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1.4878 5.6761 4.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0484 8.1016 4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4994 7.2286 6.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5162 5.1137 6.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0106 5.1239 6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9499 9.4635 6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4644 9.4145 6.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2007 5.9367 6.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7140 5.0826 6.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5820 6.0129 7.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1818 8.5023 6.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6038 8.4753 7.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6516 9.4055 6.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8448 8.2285 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0768 6.4735 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0901 7.1983 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4408 8.3207 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7533 6.5933 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5476 5.5114 3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2023 4.9128 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2828 5.4939 5.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0500 7.9973 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9390 7.9745 5.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3876 9.1307 4.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8322 8.1174 6.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 37 1 0 0 0 0 +M END +> +563.6 + +$$$$ diff --git a/test/data/cpdb_100.csv b/test/data/cpdb_100.csv new file mode 100644 index 0000000..e691ccc --- /dev/null +++ b/test/data/cpdb_100.csv @@ -0,0 +1,101 @@ +"STRUCTURE_Parent_SMILES ","STRUCTURE_InChI ","ActivityOutcome_CPDBAS_MultiCellCall ","STRUCTURE_Shown ","TestSubstance_ChemicalName ","ActivityScore_CPDBAS_Rat ","TD50_Hamster_mg mg","TD50_Rat_mmol mmol","ActivityOutcome_CPDBAS_SingleCellCall ","TD50_Rat_Note ","STRUCTURE_MolecularWeight ","TD50_Dog_mg mg","TargetSites_Mouse_BothSexes ","DSSTox_CID ","STRUCTURE_ChemicalName_IUPAC ","NTP_TechnicalReport ","TD50_Cynomolgus_mg mg","ActivityOutcome_CPDBAS_Rat ","ActivityOutcome_CPDBAS_Mutagenicity ","ActivityScore_CPDBAS_Mouse ","STRUCTURE_InChIKey ","ChemicalNote ","ActivityOutcome_CPDBAS_MultiCellCall_Details ","TestSubstance_CASRN ","DSSTox_RID ","TargetSites_Mouse_Male ","TD50_Dog_Primates_Note ","STRUCTURE_Formula ","TD50_Rat_mg mg","TestSubstance_Description ","ActivityScore_CPDBAS_Hamster ","Endpoint ","TargetSites_Cynomolgus ","STRUCTURE_TestedForm_DefinedOrganic ","StudyType ","Note_CPDBAS ","TargetSites_Rhesus 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K","Carcinogenicity","Mouse added v5a; chemical added v5a","","2_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACESULFAME-K.html","no positive results","",,"defined organic","","","","no positive results","","O=S([N-]C1=O)(OC(C)=C1)=O.[K+]","inactive","","",,"","mouse","",30606.0, +"CC=O","InChI=1/C2H4O/c1-2-3/h2H,1H3","active","tested chemical","Acetaldehyde",20.0,565.0,3.4700000286102295,"active","TD50 is harmonic mean of more than one positive test",44.0526008605957,,"",2.0,"acetaldehyde","",,"active","inactive",,"IKHGUXGNUITLKF-UHFFFAOYAB","","multisite active; multisex active; multispecies active","75-07-0",20002.0,"","","C2H4O",153.0,"single chemical compound",1.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","3_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE.html","","active",,"defined organic","nasal cavity","oral cavity","","","","CC=O","","","nasal cavity; oral cavity",12.800000190734863,"TD50 is harmonic mean of more than one positive test","rat; hamster","nasal cavity",39224.0, +"CC=NN(C)C=O","InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+","active","tested chemical","Acetaldehyde methylformylhydrazone",,,,"active","",100.12000274658203,,"",3.0,"N'-[(1E)-ethylidene]-N-methylformic hydrazide","",,"","inactive",46.0,"IMAGWKUTFZRWSB-HWKANZROBR","","multisite active; multisex active","16568-02-8",20003.0,"lung; preputial gland","","C4H8N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","4_CPDBAS_v5d",0.025100000202655792,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html","TD50 is harmonic mean of more than one positive test","",2.509999990463257,"defined organic","","","","clitoral gland; lung; stomach","","CC=NN(C)C=O","active","","",,"","mouse","",39225.0, +"CC=NO","InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+","","tested chemical","Acetaldoxime",0.0,,,"inactive","no positive results",59.06719970703125,,"",4.0,"(1E)-acetaldehyde oxime","",,"inactive","inactive",,"FZENGILVLUJGJX-NSCUHMNNBP","","","107-29-9",20004.0,"","","C2H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","5_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDOXIME.html","","",,"defined organic","no positive results","","","","","CC=NO","","","",,"","rat","",20004.0, +"CC(=O)N","InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2","active","tested chemical","Acetamide",21.0,,3.049999952316284,"active","TD50 is harmonic mean of more than one positive test",59.06719970703125,,"",5.0,"acetamide","",,"active","inactive",9.0,"DLFVBJFMPXGRIB-ZZOWFUDICC","","multisite active; multisex active; multispecies active","60-35-5",20005.0,"hematopoietic system","","C2H5NO",180.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","6_CPDBAS_v5d",51.0,"","http://potency.berkeley.edu/chempages/ACETAMIDE.html","","",3010.0,"defined organic","liver","","","no positive 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+"O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H","inactive","tested chemical","Acetohexamide",0.0,,,"inactive","no positive results",324.3952941894531,,"",7.0,"4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide","TR 050",,"inactive","inactive",0.0,"VGZSUPCWNCWDAN-XQMQJMAZCC","","multisex inactive; multispecies inactive","968-81-0",20007.0,"no positive results","","C15H20N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","8_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","inactive","","",,"","rat; mouse","no positive results",20007.0, 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447",,"inactive","inactive",0.0,"WEVYAHXRMPXWCK-UHFFFAOYAJ","","multisex inactive; multispecies inactive","75-05-8",20009.0,"no positive results","","C2H3N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","10_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONITRILE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC#N","inactive","","",,"","rat; mouse","no positive results",20009.0, +"CC(=NO)C","InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3","","tested chemical","Acetoxime",34.0,,0.16599999368190765,"active","",73.09380340576172,,"",10.0,"propan-2-one oxime","",,"active","",,"PXAJQJMDEXJWFB-UHFFFAOYAK","","","127-06-0",20010.0,"","","C3H7NO",12.100000381469727,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","11_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOXIME.html","","",,"defined organic","liver","","","","","CC(=NO)C","","","",,"","rat","no positive results",20010.0, +"O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","InChI=1/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3","","tested chemical","1'-Acetoxysafrole",35.0,,0.11400000005960464,"active","TD50 is harmonic mean of more than one positive test",220.22129821777344,,"",11.0,"1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate","",,"active","active",0.0,"TXUCQVJZBXYDKH-UHFFFAOYAY","","","34627-78-6",20011.0,"no positive results","","C12H12O4",25.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","12_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html","no positive results","",,"defined organic","stomach","","","","","O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","inactive","","",,"","rat; mouse","",39226.0, +"N(NC(C)=O)C1=CC=C(C=C1)CO","InChI=1/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)/f/h10H","active","tested chemical","N'-Acetyl-4-(hydroxymethyl) phenylhydrazine",,,,"active","",180.20599365234375,,"",12.0,"N'-[4-(hydroxymethyl)phenyl]acetohydrazide","",,"","",27.0,"UFFJUAYKLIGSJF-KZFATGLACR","","multisite active; multisex active","65734-38-5",20012.0,"lung; vascular system","","C9H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","13_CPDBAS_v5d",1.340000033378601,"","http://potency.berkeley.edu/chempages/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",241.0,"defined organic","","","","lung; vascular system","","N(NC(C)=O)C1=CC=C(C=C1)CO","active","","",,"","mouse","",20012.0, +"N(NC(C)=O)C(C1=CC=NC=C1)=O","InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H","active","tested chemical","1-Acetyl-2-isonicotinoylhydrazine",,,,"active","",179.17799377441406,,"",13.0,"N'-acetylpyridine-4-carbohydrazide","",,"","",25.0,"CVBGNAKQQUWBQV-PZWAIHAUCF","","multisex active","1078-38-2",20013.0,"lung","","C8H9N3O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","14_CPDBAS_v5d",1.840000033378601,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",330.0,"defined organic","","","","lung","","N(NC(C)=O)C(C1=CC=NC=C1)=O","active","","",,"","mouse","",20013.0, +"O=C1C(C(=O)OC(=C1)C)C(=O)C","InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3","inactive","tested chemical","3-Acetyl-6-methyl-2,4-pyrandione",,,,"inactive","",168.1488037109375,,"",14.0,"3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione","",,"","",0.0,"PGRHXDWITVMQBC-UHFFFAOYAH","tautomers","multisex inactive","520-45-6",20014.0,"no positive results","","C8H8O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","15_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C(C(=O)OC(=C1)C)C(=O)C","inactive","","",,"","mouse","",20014.0, +"C1(NNC(C)=O)=CC=CC=C1","InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H","active","tested chemical","1-Acetyl-2-phenylhydrazine",,,,"active","",150.17779541015625,,"",15.0,"N'-phenylacetohydrazide","",,"","active",34.0,"UICBCXONCUFSOI-BGGKNDAXCP","","multisex active","114-83-0",20015.0,"vascular system","","C8H10N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","16_CPDBAS_v5d",0.3409999907016754,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",51.20000076293945,"defined organic","","","","vascular system","","C1(NNC(C)=O)=CC=CC=C1","active","","",,"","mouse","",20015.0, +"CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H","","tested chemical","4-Acetylaminobiphenyl",49.0,,0.00559999980032444,"active","",211.26280212402344,,"",16.0,"N-biphenyl-4-ylacetamide","",,"active","",,"SVLDILRDQOVJED-YAQRNVERCM","","","4075-79-0",20016.0,"","","C14H13NO",1.1799999475479126,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","17_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html","","",,"defined organic","","","","","","CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","","","",,"","rat","mammary gland",39243.0, +"CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H","","tested chemical","1-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.2738037109375,,"",17.0,"N-9H-fluoren-1-ylacetamide","",,"inactive","",,"POECHIXSIXBYKI-WYUMXYHSCQ","","","28314-03-6",20017.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","18_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","","","",,"","rat","no positive results",20017.0, +"C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H","active","tested chemical","2-Acetylaminofluorene",49.0,17.399999618530273,0.005499999970197678,"active","TD50 is harmonic mean of more than one positive test",223.26980590820312,,"",18.0,"N-9H-fluoren-2-ylacetamide","",,"active","active",45.0,"CZIHNRWJTSTCEX-WYUMXYHSCF","","multisite active; multisex active; multispecies active","53-96-3",20018.0,"liver; urinary bladder","no positive results for Rhesus","C15H13NO",1.2200000286102295,"single chemical compound",53.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","no positive results","19_CPDBAS_v5d",0.03400000184774399,"inactive","http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",7.590000152587891,"defined organic","liver; mammary gland; skin","no positive results","","liver; urinary bladder","","C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","active","","liver",0.0778999999165535,"","rat; mouse; hamster; rhesus","liver; mammary gland; skin",39227.0, +"C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H","","tested chemical","4-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.26980590820312,,"",19.0,"N-9H-fluoren-4-ylacetamide","",,"inactive","active",,"PHPWISAFHNEMSR-WYUMXYHSCU","","","28322-02-3",20019.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","20_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","","","",,"","rat","no positive results",20019.0, +"O=C(O)Cc1ccc(cc1)NC(C)=O","InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H","inactive","tested chemical","4-Acetylaminophenylacetic acid",0.0,,,"inactive","no positive results",193.19920349121094,,"",20.0,"[4-(acetylamino)phenyl]acetic acid","",,"inactive","",0.0,"MROJXXOCABQVEF-KZZMUEETCP","","multisex inactive; multispecies inactive","18699-02-0",20020.0,"no positive results","","C10H11NO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; Mouse added v2a","","21_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=C(O)Cc1ccc(cc1)NC(C)=O","inactive","","",,"","rat; mouse","no positive results",20020.0, +"CC(=O)N[C@@H](CS)C(=O)O","InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H","","tested chemical","N-acetylcysteine",0.0,,,"inactive","no positive results",163.1949005126953,,"",21.0,"N-acetyl-L-cysteine","",,"inactive","",,"PWKSKIMOESPYIA-JVBVHTJODB","stereochem","","616-91-1",20021.0,"","","C5H9NO3S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","22_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html","","",,"defined organic","no positive results","","","","","CC(=O)N[C@@H](CS)C(=O)O","","","",,"","rat","",20021.0, +"OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H","active","tested chemical","Acifluorfen",,,,"active","",361.65728759765625,,"",22.0,"5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid","",,"","",33.0,"NUFNQYOELLVIPL-UYBDAZJACV","","multisite active; multisex active","50594-66-6",20022.0,"liver; stomach","","C14H7ClF3NO5",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","23_CPDBAS_v5d",0.38999998569488525,"","http://potency.berkeley.edu/chempages/ACIFLUORFEN.html","TD50 is harmonic mean of more than one positive test","",141.0,"defined organic","","","","liver; stomach","","OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","active","","",,"","mouse","",20022.0, +"C=CC=O","InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2","inactive","tested chemical","Acrolein ",0.0,,,"inactive","no positive results",56.06330108642578,,"",23.0,"acrylaldehyde","",,"inactive","active",0.0,"HGINCPLSRVDWNT-UHFFFAOYAQ","","multisex inactive; multispecies inactive","107-02-8",20023.0,"no positive results","","C3H4O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","24_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C=CC=O","inactive","","",,"","rat; mouse","no positive results",20023.0, +"C=CC(OCC)OCC","InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3","inactive","tested chemical","Acrolein diethylacetal",0.0,,,"inactive","no positive results",130.1864013671875,,"",24.0,"3,3-bis(ethyloxy)prop-1-ene","",,"inactive","",,"MCIPQLOKVXSHTD-UHFFFAOYAI","","multisex inactive","3054-95-3",20024.0,"","","C7H14O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","25_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html","","",,"defined organic","no positive results","","","","","C=CC(OCC)OCC","","","",,"","rat","no positive results",20024.0, +"C=C/C=N/O","InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+","inactive","tested chemical","Acrolein oxime",0.0,,,"inactive","no positive results",71.07859802246094,,"",25.0,"(1E)-prop-2-enal oxime","",,"inactive","",,"KMNIXISXZFPRDC-ONEGZZNKBI","","multisex inactive","5314-33-0",20025.0,"","","C3H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","26_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html","","",,"defined organic","no positive results","","","","","C=C/C=N/O","","","",,"","rat","no positive results",20025.0, +"CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3","active","tested chemical","Acronycine",55.0,,0.0015999999595806003,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",321.36981201171875,,"",26.0,"3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one","TR 49",,"active","",0.0,"SMPZPKRDRQOOHT-UHFFFAOYAD","","multisite active; multisex active","7008-42-6",20026.0,"NTP bioassay inadequate","","C20H19NO3",0.5049999952316284,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","27_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRONYCINE.html","only experiment is NCI NTP bioassay inadequate","",,"defined organic","bone; peritoneal cavity","","","NTP bioassay inadequate","","CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","unspecified","","",,"","rat; mouse","mammary gland; peritoneal cavity",20026.0, +"NC(=O)C=C","InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2","active","tested chemical","Acrylamide ",39.0,,0.052799999713897705,"active","TD50 is harmonic mean of more than one positive test",71.0779037475586,,"",27.0,"acrylamide","",,"active","inactive",,"HRPVXLWXLXDGHG-LGEMBHMGCJ","","multisite active; multisex active","79-06-1",20027.0,"","","C3H5NO",3.75,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v3a","","28_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLAMIDE.html","","",,"defined organic","nervous system; peritoneal cavity; thyroid gland","","","","","NC(=O)C=C","","","",,"","rat","clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus",20027.0, +"OC(=O)C=C","InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H","inactive","tested chemical","Acrylic acid",0.0,,,"inactive","no positive results",72.06269836425781,,"",28.0,"acrylic acid","",,"inactive","inactive",,"NIXOWILDQLNWCW-JLSKMEETCA","","multisex inactive","79-10-7",20028.0,"","","C3H4O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","29_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)C=C","","","",,"","rat","no positive results",39229.0, +"C=CC#N","InChI=1/C3H3N/c1-2-3-4/h2H,1H2","active","tested chemical","Acrylonitrile ",31.0,,0.3179999887943268,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",53.062599182128906,,"",29.0,"acrylonitrile","",,"active","active",39.0,"NLHHRLWOUZZQLW-UHFFFAOYAG","","multisite active; multisex active","107-13-1",20029.0,"harderian gland; stomach","","C3H3N",16.899999618530273,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mouse added v5a","","30_CPDBAS_v5d",0.11900000274181366,"","http://potency.berkeley.edu/chempages/ACRYLONITRILE.html","TD50 is harmonic mean of more than one positive test","",6.320000171661377,"defined organic","ear Zymbals gland; nervous system; oral cavity; small intestine; stomach","","","harderian gland; stomach","","C=CC#N","active","","",,"","rat; mouse","ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach",20029.0, +"O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N","InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H","","representative component in mixture","Actinomycin C",0.0,,,"inactive","no positive results",1269.443603515625,,"",30.0,"2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)","",,"inactive","",,"QCXJFISCRQIYID-IFORFJDKDU","mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem","","8052-16-2",20030.0,"","","C63H88N12O16",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","31_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html","","",,"defined organic","no positive results","","","","","O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N","","","",,"","rat","",20030.0, +"C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H","active","tested chemical","Actinomycin D",88.0,,0.0,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",1255.4169921875,,"",31.0,"2-amino-4,6-dimethyl-3-oxo-N,N'-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide","",,"active","inactive",,"RJURFGZVJUQBHK-HQANWYOLDQ","stereochem","multisex active","50-76-0",20031.0,"","","C62H86N12O16",0.0010999999940395355,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_Note modified v5a","","32_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html","","",,"defined organic","peritoneal cavity","","","","","C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","","","",,"","rat","peritoneal cavity",20031.0, +"NC(=O)CCCCC(=O)N","InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2","inactive","tested chemical","Adipamide",0.0,,,"inactive","no positive results",144.1717071533203,,"",32.0,"hexanediamide","",,"inactive","inactive",0.0,"GVNWZKBFMFUVNX-UNXFWZPKCL","","multisex inactive; multispecies inactive","628-94-4",20032.0,"no positive results","","C6H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","33_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ADIPAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC(=O)CCCCC(=O)N","inactive","","",,"","rat; mouse","no positive results",20032.0, +"O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2","active","tested chemical","AF-2",35.0,164.0,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",248.1916046142578,,"",33.0,"(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide","",,"active","active",31.0,"LYAHJFZLDZDIOH-SDXKRDFODJ","stereochem","multisite active; multisex active; multispecies active","3688-53-7",20033.0,"stomach","","C11H8N2O5",29.399999618530273,"single chemical compound",30.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","34_CPDBAS_v5d",0.527999997138977,"","http://potency.berkeley.edu/chempages/AF-2.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",131.0,"defined organic","mammary gland","stomach","","stomach","","O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","active","","esophagus; stomach",0.6610000133514404,"TD50 is harmonic mean of more than one positive test","rat; mouse; hamster","mammary gland",20033.0, +"O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1","","tested chemical","Aflatoxicol",78.0,,0.0,"active","",314.29400634765625,,"",34.0,"(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one","",,"active","active",,"WYIWLDSPNDMZIT-BTKFHORUBM","stereochem","","29611-03-8",20034.0,"","","C17H14O6",0.0024999999441206455,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","35_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXICOL.html","","",,"defined organic","liver","","","","","O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","","","",,"","rat","",20034.0, +"C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3","active","tested chemical","Aflatoxin B1",77.0,,0.0,"active","TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results",312.2735900878906,,"",35.0,"4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione","",0.020099999383091927,"active","active",0.0,"OQIQSTLJSLGHID-UHFFFAOYAB","","multisite active; multisex active; multispecies active","1162-65-8",20035.0,"no positive results","Tree Shrew (TD50=0.0269; Target Sites=liver)","C17H12O6",0.0031999999191612005,"single chemical compound",,"TD50; Tumor Target Sites","gall bladder; liver; vascular system","parent","Carcinogenicity","TD50_Rat_Note modified v5a","gall bladder; liver; vascular system","36_CPDBAS_v5d",,"active","http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html","no positive results","",,"defined organic","kidney; large intestine; liver","","","no positive results","","C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","inactive","","",,"","rat; mouse; rhesus; cynomolgus; tree shrew","large intestine; liver",20035.0,0.008200000040233135 +"O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3","active","representative component in mixture","Aflatoxin, crude",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",328.27301025390625,,"",36.0,"5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione","",,"active","",50.0,"XWIYFDMXXLINPU-UHFFFAOYAD","mixture of aflatoxins, structure shown G1 [1165-39-5]","multisite active; multispecies active","1402-68-2",20036.0,"hematopoietic system","","C17H12O7",0.003000000026077032,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","37_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html","","",0.34299999475479126,"defined organic","liver","","","","","O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","active","","",,"","rat; mouse","",20036.0, +"","InChI=1//","inactive","no structure","Agar",0.0,,,"inactive","no positive results",,,"",,"","TR 230",,"inactive","",0.0,"MOSFIJXAXDLOML-UHFFFAOYAM","","multisex inactive; multispecies inactive","9002-18-0",20037.0,"no positive results","","",,"mixture or formulation",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","38_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AGAR.html","no positive results","",,"no structure","no positive results","","","no positive results","","","inactive","","",,"","rat; mouse","no positive results",20037.0, +"C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H","inactive","tested chemical","Alclofenac",0.0,,,"inactive","no positive results",226.6562042236328,,"",38.0,"[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid","",,"inactive","",,"ARHWPKZXBHOEEE-NDKGDYFDCL","","multisex inactive","22131-79-9",20038.0,"","","C11H11ClO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","39_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALCLOFENAC.html","","",,"defined organic","no positive results","","","","","C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","","","",,"","rat","no positive results",20038.0, +"CC(C=NOC(=O)NC)(SC)C","InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H","inactive","tested chemical","Aldicarb",0.0,,,"inactive","no positive results",190.2633056640625,,"",39.0,"(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime","TR 136",,"inactive","inactive",0.0,"QGLZXHRNAYXIBU-RVKZGWQMDN","","multisex inactive; multispecies inactive","116-06-3",20039.0,"no positive results","","C7H14N2O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","40_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALDICARB.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC(C=NOC(=O)NC)(SC)C","inactive","","",,"","rat; mouse","no positive results",39223.0, +"ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2","","tested chemical","Aldrin",0.0,,,"active","no positive results",364.909912109375,,"liver",40.0,"1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene","TR 21; final call in CPDB differs due to additional data",,"inactive","inactive",56.0,"QBYJBZPUGVGKQQ-UHFFFAOYAT","stereochem","","309-00-2",20040.0,"liver","","C12H8Cl6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","41_CPDBAS_v5d",0.0035000001080334187,"","http://potency.berkeley.edu/chempages/ALDRIN.html","TD50 is harmonic mean of more than one positive test","",1.2699999809265137,"defined organic","no positive results","","","","","ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","active","","",,"","rat; mouse","no positive results",20040.0, +"O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O","InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m","inactive","representative isomer in mixture","Alkylbenzenesulfonate, linear",0.0,,,"inactive","no positive results",348.4757995605469,,"",41.0,"sodium 4-(dodecan-2-yl)benzenesulfonate","",,"inactive","",,"GHRHULTYHYEOQB-MFZBKVKLCJ","mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2","multisex inactive","42615-29-2",20041.0,"","","C18H29NaO3S",,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","structure modified v5b","","42_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html","","",,"defined organic","no positive results","","","","","O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]","","","",,"","rat","no positive results",20041.0, +"[O-][N+](C)(C)CCCCCCCCCC","InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3","inactive","representative isomer in mixture","Alkyldimethylamine oxides, commercial grade",0.0,,,"inactive","no positive results",201.34890747070312,,"",42.0,"decyl(dimethyl)amine oxide","",,"inactive","",,"ZRKZFNZPJKEWPC-UHFFFAOYAU","mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12","multisex inactive","NOCAS",20042.0,"","","C12H27NO",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","43_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html","","",,"defined organic","no positive results","","","","","[O-][N+](C)(C)CCCCCCCCCC","","","",,"","rat","no positive results",20042.0, +"O=C1C(NC(=O)N1)NC(=O)N","InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2","inactive","tested chemical","Allantoin",0.0,,,"inactive","no positive results",158.11639404296875,,"",43.0,"1-(2,5-dioxoimidazolidin-4-yl)urea","",,"inactive","",,"POJWUDADGALRAB-BANUENCFCI","","multisex inactive","97-59-6",20043.0,"","","C4H6N4O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","44_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLANTOIN.html","","",,"defined organic","no positive results","","","","","O=C1C(NC(=O)N1)NC(=O)N","","","",,"","rat","no positive results",20043.0, +"C=CCO","InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2","inactive","tested chemical","Allyl alcohol",0.0,,,"inactive","no positive results",58.0791015625,,"",44.0,"prop-2-en-1-ol","",,"inactive","inactive",,"XXROGKLTLUQVRX-UHFFFAOYAC","","multisex inactive","107-18-6",20044.0,"","","C3H6O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mutagenicity_SAL_CPDB added v3a","","45_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html","","",,"defined organic","no positive results","","","","","C=CCO","","","",,"","rat","no positive results",20044.0, +"C=CCCl","InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2","inactive","tested chemical","Allyl chloride",0.0,,,"inactive","only experiment is NCI NTP bioassay inadequate",76.5248031616211,,"",45.0,"3-chloroprop-1-ene","TR 73",,"unspecified","active",0.0,"OSDWBNJEKMUWAV-UHFFFAOYAQ","","multisex inactive","107-05-1",20045.0,"no positive results","","C3H5Cl",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","46_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html","no positive results","",,"defined organic","NTP bioassay inadequate","","","no positive results","","C=CCCl","inactive","","",,"","rat; mouse","NTP bioassay inadequate",39231.0, +"C=CCOCC1CO1","InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2","","tested chemical","Allyl glycidyl ether",0.0,,,"active","no positive results",114.14240264892578,,"",46.0,"2-[(allyloxy)methyl]oxirane","TR 376",,"inactive","active",26.0,"LSWYGACWGAICNM-UHFFFAOYAR","","","106-92-3",20046.0,"nasal cavity","","C6H10O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","47_CPDBAS_v5d",1.590000033378601,"","http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html","","",182.0,"defined organic","no positive results","","","no positive results","","C=CCOCC1CO1","active","","",,"","rat; mouse","no positive results",39232.0, +"C=CCN=C=S","InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2","","tested chemical","Allyl isothiocyanate",26.0,,0.9679999947547913,"active","",99.1541976928711,,"",47.0,"3-isothiocyanatoprop-1-ene","TR 234",,"active","active",0.0,"ZOJBYZNEUISWFT-UHFFFAOYAS","","","57-06-7",20047.0,"no positive results","","C4H5NS",96.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","48_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","C=CCN=C=S","inactive","","",,"","rat; mouse","no positive results",20047.0, +"O=C(CC(C)C)OCC=C","InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3","active","tested chemical","Allyl isovalerate",26.0,,0.8650000095367432,"active","",142.1956024169922,,"",48.0,"allyl 3-methylbutanoate","TR 253",,"active","inactive",32.0,"HOMAGVUCNZNWBC-UHFFFAOYAF","","multisex active; multispecies active","2835-39-4",20048.0,"no positive results","","C8H14O2",123.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","49_CPDBAS_v5d",0.44200000166893005,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html","","",62.79999923706055,"defined organic","hematopoietic system","","","hematopoietic system","","O=C(CC(C)C)OCC=C","active","","",,"","rat; mouse","no positive results",39233.0, +"NC(=O)N(CC=C)N=O","InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2","active","tested chemical","1-Allyl-1-nitrosourea",52.0,,0.0026000000070780516,"active","TD50 is harmonic mean of more than one positive test",129.11819458007812,,"",49.0,"1-nitroso-1-prop-2-en-1-ylurea","",,"active","",,"WBBDVRPSJSJSPC-GLFQYTTQCA","","multisite active; multisex active","760-56-5",20049.0,"","","C4H7N3O2",0.3409999907016754,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","50_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html","","",,"defined organic","large intestine; lung; stomach","","","","","NC(=O)N(CC=C)N=O","","","",,"","rat","mammary gland; stomach; uterus",20049.0, +"C=CCNN","InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H","active","tested chemical","Allylhydrazine.HCl",,,,"active","",108.57050323486328,,"",50.0,"prop-2-en-1-ylhydrazine hydrochloride","",,"","",34.0,"PWGPATVPEGLIAN-UHFFFAOYAO","parent [7422-78-8]","multisite active; multisex active","52207-83-7",20050.0,"lung","","C3H9ClN2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","51_CPDBAS_v5d",0.3149999976158142,"","http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html","TD50 is harmonic mean of more than one positive test","",34.20000076293945,"defined organic","","","","lung; vascular system","","C=CCNN.HCl","active","","",,"","mouse","",20050.0, +"","InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2","inactive","tested chemical","Aluminum potassium sulfate",0.0,,,"inactive","no positive results",258.18670654296875,,"",51.0,"aluminum potassium sulfate","",,"inactive","",0.0,"GRLPQNLYRHEGIJ-MHPHYJPNCZ","","multisex inactive; multispecies inactive","10043-67-1",20051.0,"no positive results","","AlKO8S2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","52_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html","no positive results","",,"inorganic","no positive results","","","no positive results","","O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]","inactive","","",,"","rat; mouse","no positive results",39234.0, +"O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","InChI=1/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2","active","tested chemical","1-Amino-2,4-dibromoanthraquinone",35.0,,0.12099999934434891,"active","TD50 is harmonic mean of more than one positive test",381.0188903808594,,"",52.0,"1-amino-2,4-dibromo-9,10-anthraquinone","TR 383",,"active","active",27.0,"ZINRVIQBCHAZMM-UHFFFAOYAC","","multisite active; multisex active; multispecies active","81-49-2",20052.0,"liver; lung; stomach","","C14H7Br2NO2",46.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","53_CPDBAS_v5d",1.25,"","http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",477.0,"defined organic","kidney; large intestine; liver; urinary bladder","","","liver; lung; stomach","","O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","active","","",,"","rat; mouse","kidney; large intestine; liver; urinary bladder",39235.0, +"NC1=C(C=CC(=C1)NC(=O)C)OCC","InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)/f/h12H","","tested chemical","3-Amino-4-ethoxyacetanilide",0.0,,,"active","no positive results",194.2303924560547,,"",53.0,"N-[3-amino-4-(ethyloxy)phenyl]acetamide","TR 112",,"inactive","active",17.0,"XTXFAVHDQCHWCS-XWKXFZRBCV","","","17026-81-2",20053.0,"thyroid gland","","C10H14N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","54_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html","","",2070.0,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC(=C1)NC(=O)C)OCC","active","","",,"","rat; mouse","no positive results",20053.0, +"CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H","active","tested chemical","3-Amino-9-ethylcarbazole.HCl",32.0,,0.23199999332427979,"active","TD50 is harmonic mean of more than one positive test",246.7353057861328,,"",54.0,"9-ethyl-9H-carbazol-3-amine hydrochloride","TR 93",,"active","active",37.0,"UUYSTZWIFZYHRM-UHFFFAOYAB","parent [132-32-1]","multisite active; multisex active; multispecies active","6109-97-3",20054.0,"liver","","C14H15ClN2",57.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","55_CPDBAS_v5d",0.15600000321865082,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html","TD50 is harmonic mean of more than one positive test","",38.599998474121094,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl","active","","",,"","rat; mouse","ear Zymbals gland; liver; uterus",20054.0, +"CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3","active","representative component in mixture","3-Amino-9-ethylcarbazole mixture",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",210.27439880371094,,"",55.0,"9-ethyl-9H-carbazol-3-amine","TR 93",,"active","active",50.0,"OXEUETBFKVCRNP-UHFFFAOYAV","mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]","multisite active; multisex active; multispecies active","NOCAS",20055.0,"liver","","C14H15N2",26.399999618530273,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","56_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html","TD50 is harmonic mean of more than one positive test","",38.0,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","active","","",,"","rat; mouse","ear Zymbals gland",20055.0, +"N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2","active","tested chemical","3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole",14.0,,15.100000381469727,"active","TD50 is harmonic mean of more than one positive test",330.4560852050781,,"",56.0,"1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine","",,"active","",,"MOMKQYRYLQUFMV-GVMYFUFNCD","BL-6341","multisex active","78441-84-6",20056.0,"","","C9H14N8S3",4990.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct","","57_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html","","",,"defined organic","stomach","","","","","N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","","","",,"","rat","stomach",39236.0, +"O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3","active","tested chemical","1-Amino-2-methylanthraquinone",32.0,,0.25,"active","TD50 is harmonic mean of more than one positive test",237.2532958984375,,"",57.0,"1-amino-2-methylanthracene-9,10-dione","TR 111",,"active","active",30.0,"ZLCUIOWQYBYEBG-UHFFFAOYAP","C.I. 60700","multisite active; multisex active; multispecies active","82-28-0",20057.0,"no positive results","","C15H11NO2",59.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","58_CPDBAS_v5d",0.7329999804496765,"","http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html","","",174.0,"defined organic","kidney; liver","","","liver","","O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","active","","",,"","rat; mouse","liver",20057.0, +"O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole",44.0,,0.018699999898672104,"active","",196.1219940185547,,"",58.0,"5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine","",,"active","",,"VTWQUFUBSCXPOW-IAUQMDSZCD","","multisite active","3775-55-1",20058.0,"","","C6H4N4O4",3.6700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","59_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html","","",,"defined organic","","","","","","O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","","","",,"","rat","kidney; lung; mammary gland; stomach",20058.0, +"NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole",52.0,,0.003100000089034438,"active","",212.18260192871094,,"",59.0,"5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine","",,"active","",,"SXZZHGJWUBJKHH-IAUQMDSZCG","","multisite active","712-68-5",20059.0,"","","C6H4N4O3S",0.6620000004768372,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","60_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html","","",,"defined organic","","","","","","NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","","","",,"","rat","kidney; lung; mammary gland; stomach",20059.0, +"NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","InChI=1/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)/f/h8H2","active","tested chemical","2-Amino-4-(5-nitro-2-furyl)thiazole",42.0,,0.027699999511241913,"active","",211.19479370117188,,"",60.0,"4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine","",,"active","active",44.0,"ZAVLMIGIVYJYMU-FSHFIPFOCT","","multisite active; multispecies active","38514-71-5",20060.0,"","","C7H5N3O3S",5.849999904632568,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","61_CPDBAS_v5d",0.037300001829862595,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html","","",7.869999885559082,"defined organic","","","","stomach","","NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","active","","",,"","rat; mouse","stomach; urinary bladder",39237.0, +"NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2","active","tested chemical","trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole",,,,"active","",222.15980529785156,,"",61.0,"3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine","",,"","",32.0,"RMZNNIOKNRDECR-OYGOROAMDP","stereochem","multisite active; multisex active","28754-68-9",20061.0,"hematopoietic system; stomach","","C8H6N4O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","62_CPDBAS_v5d",0.5040000081062317,"","http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html","TD50 is harmonic mean of more than one positive test","",112.0,"defined organic","","","","hematopoietic system; stomach","","NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","active","","",,"","mouse","",20061.0, +"O=[N+](C1=CC(=C(C=C1)O)N)[O-]","InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-4-nitrophenol",18.0,,5.440000057220459,"active","",154.12339782714844,,"",62.0,"2-amino-4-nitrophenol","TR 339",,"active","active",0.0,"VLZVIIYRNMWPSN-UHFFFAOYAN","","","99-57-0",20062.0,"no positive results","","C6H6N2O3",839.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","63_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html","no positive results","",,"defined organic","kidney","","","no positive results","","O=[N+](C1=CC(=C(C=C1)O)N)[O-]","inactive","","",,"","rat; mouse","no positive results",20062.0, +"O=[N+](C1=CC(=C(C=C1)N)O)[O-]","InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-5-nitrophenol",27.0,,0.7200000286102295,"active","",154.12339782714844,,"",63.0,"2-amino-5-nitrophenol","TR 334",,"active","active",0.0,"DOPJTDJKZNWLRB-UHFFFAOYAU","","","121-88-0",20063.0,"no positive results","","C6H6N2O3",111.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","64_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html","no positive results","",,"defined organic","pancreas","","","no positive results","","O=[N+](C1=CC(=C(C=C1)N)O)[O-]","inactive","","",,"","rat; mouse","no positive results",20063.0, +"OC1=C(C=C(C=C1)N)[N+](=O)[O-]","InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2","","tested chemical","4-Amino-2-nitrophenol",23.0,,2.0,"active","",154.12339782714844,,"",64.0,"4-amino-2-nitrophenol","TR 94",,"active","active",0.0,"WHODQVWERNSQEO-UHFFFAOYAM","","","119-34-6",20064.0,"no positive results","","C6H6N2O3",309.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","65_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","OC1=C(C=C(C=C1)N)[N+](=O)[O-]","inactive","","",,"","rat; mouse","no positive results",20064.0, +"NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2","","tested chemical","2-Amino-4-(p-nitrophenyl)thiazole",,,,"active","",221.2332000732422,,"",65.0,"4-(4-nitrophenyl)-1,3-thiazol-2-amine","",,"","",43.0,"RIKJWJIWXCUKQV-GIMVELNWCN","","","2104-09-8",20065.0,"","","C9H7N3O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","66_CPDBAS_v5d",0.04500000178813934,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html","","",9.949999809265137,"defined organic","","","","hematopoietic system","","NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","active","","",,"","mouse","",39238.0, +"O=[N+](C1=CN=C(S1)N)[O-]","InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2","active","tested chemical","2-Amino-5-nitrothiazole",31.0,,0.3070000112056732,"active","",145.13980102539062,,"",66.0,"5-nitro-1,3-thiazol-2-amine","TR 53; final call in CPDB differs due to additional data; NTP-assigned level of evidence of carcinogenicity is "positive" in male rat; noting that "these experiments were particularly difficult to evaluate".",,"active","active",0.0,"MIHADVKEHAFNPG-LGEMBHMGCP","","multisite active","121-66-4",20066.0,"no positive results","","C3H3N3O2S",44.599998474121094,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TargetSites_Rat_Male modified v5d","","67_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html","no positive results","",,"defined organic","no positive results - CPDB evaluation based on NCI Technical Report","","","no positive results","","O=[N+](C1=CN=C(S1)N)[O-]","inactive","","",,"","rat; mouse","kidney; lung; mammary gland",20066.0, +"NC1=NC(C(C2=CC=CC=C2)O1)=O","InChI=1/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2/fC9H8N2O2.Mg.2HO/h10H2;;2*1h/q;m;2*-1/rC9H8N2O2.H2MgO2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;2-1-3/h1-5,7H,(H2,10,11,12);2-3H/f/h10H2;","","tested chemical","2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2",0.0,,,"inactive","no positive results",234.49400329589844,,"",67.0,"2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)","",,"inactive","",,"JOPOQPCBCUIPFX-VWMXNRJTCY","parent [2152-34-3]","","18968-99-5",20067.0,"","","C9H10MgN2O4",,"single chemical compound",,"TD50; Tumor Target Sites","","complex Mg(OH)2","Carcinogenicity","","","68_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html","","",,"defined organic","","","","","","NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O","","","",,"","rat","no positive results",20067.0, +"O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2","active","tested chemical","2-Aminoanthraquinone ",29.0,,0.4519999921321869,"active","",223.226806640625,,"",68.0,"2-amino-9,10-anthraquinone","TR 144",,"active","active",20.0,"XOGPDSATLSAZEK-UHFFFAOYAH","","multisite active; multisex active; multispecies active","117-79-3",20068.0,"liver","","C14H9NO2",101.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","69_CPDBAS_v5d",5.329999923706055,"","http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",1190.0,"defined organic","liver","","","hematopoietic system; liver","","O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","active","","",,"","rat; mouse","no positive results",20068.0, +"CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","InChI=1/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+","active","tested chemical","o-Aminoazotoluene",44.0,,0.017899999395012856,"active","TD50 is harmonic mean of more than one positive test",225.28900146484375,,"",69.0,"2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline","",,"active","active",0.0,"PFRYFZZSECNQOL-WUKNDPDIBU","","multisex active","97-56-3",20069.0,"no positive results","","C14H15N3",4.039999961853027,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","70_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html","no positive results","",,"defined organic","liver","","","","","CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","inactive","","",,"","rat; mouse","liver",20069.0, +"OC(=O)CCCCCN","InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H","","tested chemical","6-Aminocaproic acid",0.0,,,"inactive","no positive results",131.1741943359375,,"",70.0,"6-aminohexanoic acid","",,"inactive","",,"SLXKOJJOQWFEFD-FZOZFQFYCD","","","60-32-2",20070.0,"","","C6H13NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","71_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)CCCCCN","","","",,"","rat","",20070.0, +"NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","active","tested chemical","4-Aminodiphenyl",,,,"active","",169.22239685058594,,"",71.0,"biphenyl-4-amine","",,"","active",50.0,"DMVOXQPQNTYEKQ-UHFFFAOYAX","","multisite active; multisex active","92-67-1",20071.0,"liver; urinary bladder","","C12H11N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","72_CPDBAS_v5d",0.012400000356137753,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html","TD50 is harmonic mean of more than one positive test","",2.0999999046325684,"defined organic","","","","liver; urinary bladder","","NC1=CC=C(C=C1)C2=CC=CC=C2","active","","",,"","mouse","",20071.0, +"NC1(=CC=C(C=C1)C2=CC=CC=C2)","InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H","","tested chemical","4-Aminodiphenyl.HCl",50.0,,0.004800000227987766,"active","",205.68649291992188,,"",72.0,"biphenyl-4-amine hydrochloride","",,"active","active",,"GUHXYHYUBFCYGJ-UHFFFAOYAT","parent [92-67-1]","","2113-61-3",20072.0,"","","C12H12ClN",0.9800000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","73_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html","","",,"defined organic","","","","","","NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl","","","",,"","rat","mammary gland",20072.0, +"NC3=CC1=C(C=C3)OC2=C1C=CC=C2","InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2","active","tested chemical","2-Aminodiphenylene oxide",,,,"active","",183.20919799804688,,"",73.0,"dibenzo[b,d]furan-2-amine","",,"","",47.0,"FFYZMBQLAYDJIG-UHFFFAOYAK","","multisite active; multisex active","3693-22-9",20073.0,"liver; urinary bladder","","C12H9NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","74_CPDBAS_v5d",0.023099999874830246,"","http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html","TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable","",4.239999771118164,"defined organic","","","","liver","","NC3=CC1=C(C=C3)OC2=C1C=CC=C2","active","","",,"","mouse","",39239.0, +"NCC1(CC(=O)O)CCCCC1","InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H","","tested chemical","1-(Aminomethyl)cyclohexaneacetic acid",10.0,,34.20000076293945,"active","",171.23880004882812,,"",74.0,"[1-(aminomethyl)cyclohexyl]acetic acid","",,"active","",,"UGJMXCAKCUNAIE-WXRBYKJCCG","","","60142-96-3",20074.0,"","","C9H17NO2",5850.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v3a","","75_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html","","",,"defined organic","pancreas","","","","","NCC1(CC(=O)O)CCCCC1","","","",,"","rat","no positive results",20074.0, +"OCCN(CCO)c1ccc(N)cc1","InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)/f/h;1-2H","inactive","tested chemical","2,2'-[(4-Aminophenyl)imino]bisethanol sulfate",0.0,,,"inactive","no positive results",294.32470703125,,"",75.0,"2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)","",,"inactive","",,"KMCFMEHSEWDYKG-ATDHBCBACR","parent [7575-35-1]","multisex inactive","54381-16-7",20075.0,"","","C10H18N2O6S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex H2SO4","Carcinogenicity","Rat added v2a","","76_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html","","",,"defined organic","no positive results","","","","","OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1","","","",,"","rat","no positive results",20075.0, +"C1(N=CNN=1)N","InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2","active","tested chemical","3-Aminotriazole",35.0,,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test",84.08000183105469,,"",76.0,"1H-1,2,4-triazol-3-amine","",,"active","inactive",34.0,"KLSJWNVTNUYHDU-YPUDGCQOCD","tautomers","multisite active; multisex active; multispecies active","61-82-5",20076.0,"liver","","C2H4N4",9.9399995803833,"single chemical compound",0.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","77_CPDBAS_v5d",0.3009999990463257,"","http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html","TD50 is harmonic mean of more than one positive test","inactive",25.299999237060547,"defined organic","thyroid gland","no positive results","","liver","","C1(N=CNN=1)N","active","","no positive results",,"no positive results","rat; mouse; hamster","pituitary gland; thyroid gland",20076.0, +"OC(=O)CCCCCCCCCCN","InChI=1/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)/f/h13H","active","tested chemical","11-Aminoundecanoic acid",18.0,,5.460000038146973,"active","",201.30580139160156,,"",77.0,"11-aminoundecanoic acid","TR 216",,"active","inactive",0.0,"GUOSQNAUYHMCRU-NDKGDYFDCZ","","multisite active","2432-99-7",20077.0,"no positive results","","C11H23NO2",1100.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","78_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html","no positive results","",,"defined organic","liver; urinary bladder","","","no positive results","","OC(=O)CCCCCCCCCCN","inactive","","",,"","rat; mouse","no positive results",20077.0, +"","InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1","","tested chemical","Ammonium chloride",,,,"inactive","",53.49150085449219,,"",78.0,"ammonium chloride","",,"","",0.0,"NLXLAEXVIDQMFP-DWOZJLMICO","","","12125-02-9",20078.0,"","","H4ClN",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","79_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html","no positive results","",,"inorganic","","","","no positive results","","[H][N+]([H])([H])[H].[Cl-]","inactive","","",,"","mouse","",20078.0, +"C(CC(O)=O)(CC(O)=O)(C(O)=O)O","InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1","","tested chemical","Ammonium citrate",0.0,,,"inactive","no positive results",226.18580627441406,,"",79.0,"diammonium 2-(carboxymethyl)-2-hydroxybutanedioate","",,"inactive","",,"YXVFQADLFFNVDS-JYGIMERMCP","parent [77-92-9]","","3012-65-5",20079.0,"","","C6H14N2O7",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 2NH4","Carcinogenicity","","","80_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html","","",,"defined organic","no positive results","","","","","C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]","","","",,"","rat","",20079.0, +"","InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1","inactive","tested chemical","Ammonium hydroxide",,,,"inactive","",35.045799255371094,,"",80.0,"ammonium hydroxide","",,"","",0.0,"VHUUQVKOLVNVRT-QBBVKLOVCT","","multisex inactive","1336-21-6",20080.0,"no positive results","","H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","81_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html","no positive results","",,"inorganic","","","","no positive results","","[N+].[O-]","inactive","","",,"","mouse","",20080.0, +"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H","","tested chemical","Amobarbital",0.0,,,"inactive","no positive results",226.27479553222656,,"",81.0,"5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione","",,"inactive","",,"VIROVYVQCGLCII-BAINRFMOCW","","","57-43-2",20081.0,"","","C11H18N2O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","82_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMOBARBITAL.html","","",,"defined organic","no positive results","","","","","N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","","","",,"","rat","",20081.0, +"C1=CC=CC=C1CC(N)C","InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H","inactive","tested chemical","dl-Amphetamine sulfate",0.0,,,"inactive","no positive results",368.49090576171875,,"",82.0,"1-phenylpropan-2-amine sulfate (2:1)","TR 387",,"inactive","inactive",0.0,"PYHRZPFZZDCOPH-IPLSSONACD","racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem","multisex inactive; multispecies inactive","60-13-9",20082.0,"no positive results","","C18H28N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex bis H2SO4","Carcinogenicity","","","83_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C","inactive","","",,"","rat; mouse","no positive results",20082.0, +"[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O","InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;;","inactive","tested chemical","Ampicillin trihydrate",0.0,,,"inactive","no positive results",403.4505920410156,,"",83.0,"(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate","TR 318",,"inactive","inactive",0.0,"RXDALBZNGVATNY-FQLIROBNDT","stereochem; parent [69-53-4]","multisex inactive; multispecies inactive","7177-48-2",20083.0,"no positive results","","C16H25N3O7S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 3H2O","Carcinogenicity","structure modified v5b","","84_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O","inactive","","",,"","rat; mouse","no positive results",20083.0, +"O=C(N(CCCCC)N=O)N","InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2","active","tested chemical","1-Amyl-1-nitrosourea",51.0,,0.0035000001080334187,"active","TD50 is harmonic mean of more than one positive test",159.18760681152344,,"",84.0,"1-nitroso-1-pentylurea","",,"active","",,"YYTNAQDGJQPZFU-IAUQMDSZCI","","multisite active; multisex active","10589-74-9",20084.0,"","","C6H13N3O2",0.5550000071525574,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v5a","","85_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html","","",,"defined organic","hematopoietic system; lung; stomach","","","","","O=C(N(CCCCC)N=O)N","","","",,"","rat","hematopoietic system; lung; mammary gland; stomach; uterus",20084.0, +"","InChI=1//","","no structure","Amylopectin sulfate",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",,,"",,"","",,"active","",,"MOSFIJXAXDLOML-UHFFFAOYAM","non-linear polymer of glucose (Merck - amylopectic)","","9047-13-6",20085.0,"","","",283.0,"macromolecule",,"TD50; Tumor Target Sites","","","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","86_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html","","",,"no structure","large intestine","","","","","","","","",,"","rat","",20085.0, +"C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0, +"C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0, +"O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1","inactive","tested chemical","Anhydroglucochloral",,,,"inactive","",309.5282897949219,,"",88.0,"1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose","",,"","",0.0,"OJYGBLRPYBAHRT-IPQSZEQABF","Chlorlose-alpha, stereochem","multisex inactive","15879-93-3",20088.0,"no positive results","","C8H11Cl3O6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","89_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html","no positive results","",,"defined organic","","","","no positive results","","O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","inactive","","",,"","mouse","",20088.0, +"ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H","inactive","tested chemical","Anilazine",0.0,,,"inactive","no positive results",275.52178955078125,,"",89.0,"4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine","TR 104",,"inactive","inactive",0.0,"IMHBYKMAHXWHRP-NDKGDYFDCD","","multisex inactive; multispecies inactive","101-05-3",20089.0,"no positive results","","C9H5Cl3N4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","90_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILAZINE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","inactive","","",,"","rat; mouse","no positive results",20089.0, +"NC1=CC=CC=C1","InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","","tested chemical","Aniline",0.0,,,"inactive","no positive results",93.12650299072266,,"",90.0,"aniline","",,"inactive","inactive",,"PAYRUJLWNCNPSJ-UHFFFAOYAP","","","62-53-3",20090.0,"","","C6H7N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","91_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.html","","",,"defined organic","no positive results","","","","","NC1=CC=CC=C1","","","",,"","rat","",20090.0, +"NC1=CC=CC=C1","InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H","active","tested chemical","Aniline.HCl",22.0,,2.0799999237060547,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",129.58740234375,,"",91.0,"aniline hydrochloride","TR 130",,"active","inactive",0.0,"MMCPOSDMTGQNKG-UHFFFAOYAJ","parent [62-53-3]","multisite active; multisex active","142-04-1",20091.0,"no positive results","","C6H8ClN",269.0,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","92_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.HCl.html","no positive results","",,"defined organic","peritoneal cavity; spleen; vascular system","","","no positive results","","NC1=CC=CC=C1[H]Cl","inactive","","",,"","rat; mouse","peritoneal cavity",20091.0, +"C1(=C(C=CC=C1)N)OC","InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H","active","tested chemical","o-Anisidine.HCl",33.0,,0.1860000044107437,"active","TD50 is harmonic mean of more than one positive test",159.6134033203125,,"",92.0,"2-methoxyaniline hydrochloride","TR 89",,"active","active",19.0,"XCZCWGVXRBJCCD-UHFFFAOYAX","parent [90-04-0]","multisite active; multisex active; multispecies active","134-29-2",20092.0,"urinary bladder","","C7H10ClNO",29.700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","93_CPDBAS_v5d",6.050000190734863,"","http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html","TD50 is harmonic mean of more than one positive test","",966.0,"defined organic","kidney; thyroid gland; urinary bladder","","","urinary bladder","","C1(=C(C=CC=C1)N)OC.[H]Cl","active","","",,"","rat; mouse","urinary bladder",20092.0, +"C1(=CC=C(N)C=C1)OC","InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H","inactive","tested chemical","p-Anisidine.HCl",0.0,,,"inactive","no positive results",159.6134033203125,,"",93.0,"4-(methyloxy)aniline hydrochloride","TR 116",,"inactive","active",0.0,"VQYJLACQFYZHCO-UHFFFAOYAH","parent [104-94-9]","multisex inactive; multispecies inactive","20265-97-8",20093.0,"no positive results","","C7H10ClNO",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","94_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C1(=CC=C(N)C=C1)OC.[H]Cl","inactive","","",,"","rat; mouse","no positive results",20093.0, +"NC1=C(C=CC=C1)C(=O)O","InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H","inactive","tested chemical","Anthranilic acid",0.0,,,"inactive","no positive results",137.13600158691406,,"",94.0,"2-aminobenzoic acid","TR 36",,"inactive","inactive",0.0,"RWZYAGGXGHYGMB-BGGKNDAXCO","","multisex inactive; multispecies inactive","118-92-3",20094.0,"no positive results","","C7H7NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","95_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC=C1)C(=O)O","inactive","","",,"","rat; mouse","no positive results",20094.0, +"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H","inactive","tested chemical","9,10-Anthraquinone",,,,"inactive","",208.21209716796875,,"",95.0,"9,10-anthraquinone","",,"","active",0.0,"RZVHIXYEVGDQDX-UHFFFAOYAA","","multisex inactive","84-65-1",20095.0,"no positive results","","C14H8O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","96_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","inactive","","",,"","mouse","",20095.0, +"","InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;","","tested chemical","Antimony potassium tartrate",,,,"inactive","",667.8726196289062,,"no positive results",96.0,"dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate","",,"","inactive",0.0,"WBTCZEPSIIFINA-DYFLWLNICK","","","28300-74-5",20096.0,"","","C8H10K2O15Sb2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","97_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html","","",,"organometallic","","","","","","[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O","inactive","","",,"","mouse","",39240.0, +"CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3","active","tested chemical","Aramite",31.0,,0.289000004529953,"active","TD50 is harmonic mean of more than one positive test",334.85870361328125,,"",97.0,"2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite","",,"active","",32.0,"YKFRAOGHWKADFJ-UHFFFAOYAL","","multispecies active","140-57-8",20097.0,"liver","","C15H23ClO4S",96.69999694824219,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","98_CPDBAS_v5d",0.47200000286102295,"","http://potency.berkeley.edu/chempages/ARAMITE.html","","",158.0,"defined organic","","","","no positive results","","CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","active","liver","",,"","rat; mouse","",20097.0, +"O=C(OC)C1=CCCN(C)C1","InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H","active","tested chemical","Arecoline.HCl",,,,"active","",191.6571044921875,,"",98.0,"methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride","",,"","",36.0,"LQSWCSYIDIBGRR-UHFFFAOYAO","parent [63-75-2]","multisite active; multisex active","61-94-9",20098.0,"lung; stomach; vascular system","","C8H14ClNO2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","99_CPDBAS_v5d",0.20600000023841858,"","http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html","TD50 is harmonic mean of more than one positive test","",39.5,"defined organic","","","","lung; vascular system","","O=C(OC)C1=CCCN(C)C1.[H]Cl","active","","",,"","mouse","",20098.0, +"[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O","InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m","active","representative component in mixture","Aristolochic acid, sodium salt (77% AA I, 21% AA II)",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",363.25360107421875,,"",99.0,"sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate","",,"active","active",,"BQVOPWJSBBMGBR-KEMNOBITCY","structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9]","multisex active","10190-99-5",20099.0,"","","C17H10NNaO7",0.014100000262260437,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture","","100_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html","","",,"defined organic","stomach","","","","","[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]","","","",,"","rat","stomach",20099.0, diff --git a/test/data/hamster_carcinogenicity.csv b/test/data/hamster_carcinogenicity.csv new file mode 100644 index 0000000..52d89a3 --- /dev/null +++ b/test/data/hamster_carcinogenicity.csv @@ -0,0 +1,86 @@ +SMILES, Hamster Carcinogenicity +CC=O,true +C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true +C1(N=CNN=1)N,false +Br(=O)(=O)[O-].[K+],true +[Cl-].[Cd+2].[Cl-],false +O=S(=O)([O-])[O-].[Cd+2],false +ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false +ClCOC,true +C=C(Cl)C=C,false +Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false +O=C1OC2=C(C=CC=C2)C=C1,false +ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true +ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false +C=CCN(CC=C)N=O,true +Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false +O=C(N(C)C)Cl,true +CN(C)N,true +N(NC)C.[H]Cl.[H]Cl,true +CCO,false +O=C(N(CC)N=O)NCCO,true +O=C(N(CC)N=O)NCC(=O)C,true +C=O,false +[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true +O=CC1=CC=CO1,false +OCC1CO1,true +O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false +ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true +NN,true +OS(=O)(=O)O.NN,true +CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true +OCCNN,false +O=C(C1=CC=NC=C1)NN,false +OC(=O)C1=CC=NC=C1,false +O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false +O=C(NC1=CC=CC=C1)OC(C)C,false +[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false +CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false +NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,false +CN(N)C=O,true +O=C(C(=C)C)OC,false +CNN,true +O=C(C1=CC=CN=C1)CCCN(N=O)C,false +CC1=CC(=O)NC(=S)N1,true +CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,false +O=N[O-].[Na+],false +[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,true +[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,true +O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],false +N(CC(CO)O)(CC(O)C)N=O,true +N(CC(CO)O)(CC(C)=O)N=O,true +N(CC(CO)O)(CCO)N=O,false +O=C(C)CN(N=O)CCO,true +C1C(N(C(CN1N=O)C)C)C,true +N(CC(C)=O)(CC=C)N=O,true +N(CC(CO)O)(C)N=O,true +O=NN1CCOCC1,true +N1C=CC=C(C=1)C2N(N=O)CCC2,true +C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,false +O=NN1CCCCC1,true +O=NN1CCCC1,true +O=C(N(CC(C)=O)N=O)NCCCl,true +N(C(=O)N)(N=O)CC(C)=O,true +C1(CCN=C=S)=CC=CC=C1,false +O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,false +C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,false +O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,false +C1(=CC(=C(O)C=C1)O)C(O)=O,false +O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,false +C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,false +C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,false +OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,false +ClC(=CCl)Cl,false +NC(=O)OCC,true +C=CCl,true +N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,false +C1(CN(CC(N1N=O)C)N=O)C,true +N(CCN(C)C)(C)N=O,true +C1(CN(N=O)CC(O1)C)C,true +O1C(N(CC1C)N=O)=O,true +CCOC(=O)N(C)N=O,true +C1N(COC1)N=O,true +O=C(N(CCC1=CC=CC=C1)N=O)N,true +O=NN1CCC1,true +F[B-](F)(F)F.[Na+],false diff --git a/test/data/hamster_carcinogenicity.mini.bool_float.csv b/test/data/hamster_carcinogenicity.mini.bool_float.csv new file mode 100644 index 0000000..85bf66b --- /dev/null +++ b/test/data/hamster_carcinogenicity.mini.bool_float.csv @@ -0,0 +1,11 @@ +SMILES, Hamster Carcinogenicity +CC=O,1.0 +C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1.0 +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1.0 +C1(N=CNN=1)N,0.0 +Br(=O)(=O)[O-].[K+],1.0 +[Cl-].[Cd+2].[Cl-],0.0 +O=S(=O)([O-])[O-].[Cd+2],0.0 +ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0.0 +ClCOC,1.0 +C=C(Cl)C=C,0.0 diff --git a/test/data/hamster_carcinogenicity.mini.bool_int.csv b/test/data/hamster_carcinogenicity.mini.bool_int.csv new file mode 100644 index 0000000..4267235 --- /dev/null +++ b/test/data/hamster_carcinogenicity.mini.bool_int.csv @@ -0,0 +1,11 @@ +SMILES, Hamster Carcinogenicity +CC=O,1 +C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1 +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1 +C1(N=CNN=1)N,0 +Br(=O)(=O)[O-].[K+],1 +[Cl-].[Cd+2].[Cl-],0 +O=S(=O)([O-])[O-].[Cd+2],0 +ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0 +ClCOC,1 +C=C(Cl)C=C,0 diff --git a/test/data/hamster_carcinogenicity.mini.bool_string.csv b/test/data/hamster_carcinogenicity.mini.bool_string.csv new file mode 100644 index 0000000..514cdfc --- /dev/null +++ b/test/data/hamster_carcinogenicity.mini.bool_string.csv @@ -0,0 +1,11 @@ +SMILES, Hamster Carcinogenicity +CC=O,true +C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true +C1(N=CNN=1)N,false +Br(=O)(=O)[O-].[K+],true +[Cl-].[Cd+2].[Cl-],false +O=S(=O)([O-])[O-].[Cd+2],false +ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false +ClCOC,true +C=C(Cl)C=C,false diff --git a/test/data/hamster_carcinogenicity.mini.csv b/test/data/hamster_carcinogenicity.mini.csv new file mode 100644 index 0000000..4267235 --- /dev/null +++ b/test/data/hamster_carcinogenicity.mini.csv @@ -0,0 +1,11 @@ +SMILES, Hamster Carcinogenicity +CC=O,1 +C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1 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0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -1.3320 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 + 1.3280 -1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9880 -1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.3320 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 +M CHG 2 2 -1 6 1 +M END +> +inactive + diff --git a/test/data/hamster_carcinogenicity.xls b/test/data/hamster_carcinogenicity.xls new file mode 100644 index 0000000..680c30e Binary files /dev/null and b/test/data/hamster_carcinogenicity.xls differ diff --git a/test/data/hamster_carcinogenicity.yaml b/test/data/hamster_carcinogenicity.yaml new file mode 100644 index 0000000..108edd9 --- /dev/null +++ b/test/data/hamster_carcinogenicity.yaml @@ -0,0 +1,352 @@ +--- !ruby/object:OpenTox::Dataset +compounds: +- http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3 +- http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +- http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14) +- http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) +- http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 +- http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 +- http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 +- http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18) +- http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3 +- http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 +- http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20) +- http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +- http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H +- http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H +- http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2 +- http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2 +- http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3 +- http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3 +- http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H +- http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 +- http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10) +- http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11) +- http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2 +- http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11) +- http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H +- http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 +- http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1 +- http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 +- http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2 +- http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4) +- http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3 +- http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2 +- http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +- http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) +- http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) +- http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) +- http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6 +- http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H +- http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 +- http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3 +- http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3 +- http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 +- http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 +- http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) +- http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22) +- http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 +- http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13) +- http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12) +- http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2 +- http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3 +- http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3 +- http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2 +- http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3 +- http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3 +- http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3 +- http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3 +- http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +- http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2 +- http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2 +- http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 +- http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +- http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12) +- http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9) +- http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 +- http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +- http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H +- http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +- http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) +- http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2 +- http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H +- http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H +- http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1 +- http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H +- http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) +- http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 +- http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1 +- http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3 +- http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3 +- http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3 +- http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3 +- http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3 +- http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2 +- http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13) +- http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2 +- http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1 +data_entries: + http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - false + http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9): + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true + http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + - true +features: + http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv + http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity +metadata: + http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv + http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity + http://www.w3.org/2001/XMLSchema#anyUri: http://localhost/dataset/1 +uri: http://localhost/dataset/1 diff --git a/test/data/hamster_carcinogenicity_with_errors.csv b/test/data/hamster_carcinogenicity_with_errors.csv new file mode 100644 index 0000000..e4f97e5 --- /dev/null +++ b/test/data/hamster_carcinogenicity_with_errors.csv @@ -0,0 +1,88 @@ +SMILES,Hamster Carcinogenicity +CC=O,1 +CC=O,1 +C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1 +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1 +C1(N#C#N#N=1)N,0 +Br(=O)(=O)[O-].[K+],1 +[Cl-].[Cd+2].[Cl-],0 +O=S(=O)([O-])[O-].[Cd+2],0 +ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0 +ClCOC,1 +C=C(Cl)C=C,0 +Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0 +O=C1OC2=C(C=CC=C2)C=C1,0 +ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,1 +ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0 +C=CCN(CC=C)N=O,1 +Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, +O=C(N(C)C)Cl,1 +CN(C)N,1 +N(NC)C.[H]Cl.[H]Cl,1 +CCO,0 +O=C(N(CC)N=O)NCCO,1 +O=C(N(CC)N=O)NCC(=O)C,1 +C#O,0 +[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O, +O=CC1=CC=CO1,0 +OCC1CO1,1 +O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0 +O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,1 +ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,1 +NN,1 +OS(=O)(=O)O.NN,1 +CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,1 +OccNN,0 +O=C(C1=CC=NC=C1)NN,0 +OC(=O)C1=CC=NC=C1,0 +O=C(NC1=CC=CC(=C1)Cl)OC(C)C,0 +O=C(NC1=CC=CC=C1)OC(C)C,0 +[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0 +CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0 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a/test/data/wrong_dataset.csv b/test/data/wrong_dataset.csv new file mode 100644 index 0000000..99febb3 --- /dev/null +++ b/test/data/wrong_dataset.csv @@ -0,0 +1,8 @@ +SMILES,Wrong Dataset +Tost,0 +Is,1 +A,0 +Wrong,1 +Dataset,0 +Entry,1 +O[C@@H]8[C@@H](O)[C@@H]1O[C@H](CO)[C@H]8O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O1)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C, 0 diff --git a/test/dataset-long.rb b/test/dataset-long.rb new file mode 100644 index 0000000..50ae8fc --- /dev/null +++ b/test/dataset-long.rb @@ -0,0 +1,116 @@ +require_relative "setup.rb" + +class DatasetLongTest < MiniTest::Test + + def test_01_upload_epafhm + f = File.join DATA_DIR, "EPAFHM.csv" + d = OpenTox::Dataset.from_csv_file f + csv = CSV.read f + assert_equal csv.size-1, d.compounds.size + assert_equal csv.first.size-1, d.features.size + assert_equal csv.size-1, d.data_entries.size + d.delete + end + +=begin +# TODO catch OpenBabel segfaults and identify/remove cause + def test_02_upload_multicell + duplicates = [ + "http://localhost:8082/compound/InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", + "http://localhost:8082/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2", + "http://localhost:8082/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H", + "http://localhost:8082/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2", + "http://localhost:8082/compound/InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3", + "http://localhost:8082/compound/InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3", + "http://localhost:8082/compound/InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3", + ] + errors = ['O=P(H)(OC)OC', 'C=CCNN.HCl' ] + f = File.join DATA_DIR, "multi_cell_call.csv" + d = OpenTox::Dataset.from_csv_file f + csv = CSV.read f + assert_equal true, d.features.first.nominal + assert_nil d["index"] + assert_equal csv.size-1-errors.size, d.compounds.size + assert_equal csv.first.size-1, d.features.size + assert_equal csv.size-1-errors.size, d.data_entries.size + p d.warnings + (duplicates+errors).each do |uri| + assert d.warnings.grep %r{#{uri}} + end + d.delete + end +=end + + def test_03_upload_isscan + f = File.join DATA_DIR, "ISSCAN-multi.csv" + d = OpenTox::Dataset.from_csv_file f + csv = CSV.read f + assert_equal csv.size-1, d.compounds.size + assert_equal csv.first.size-1, d.features.size + assert_equal csv.size-1, d.data_entries.size + d.delete + #assert_equal false, URI.accessible?(d.uri) + end + + def test_04_simultanous_upload + threads = [] + 3.times do |t| + threads << Thread.new(t) do |up| + d = OpenTox::Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv" + assert_equal OpenTox::Dataset, d.class + assert_equal 1, d.features.size + assert_equal 85, d.compounds.size + assert_equal 85, d.data_entries.size + csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv") + csv.shift + assert_equal csv.collect{|r| r[1]}, d.data_entries.flatten + d.delete + end + end + threads.each {|aThread| aThread.join} + end + + def test_05_upload_kazius + f = File.join DATA_DIR, "kazius.csv" + d = OpenTox::Dataset.from_csv_file f + csv = CSV.read f + assert_equal csv.size-1, d.compounds.size + assert_equal csv.first.size-1, d.features.size + assert_equal csv.size-1, d.data_entries.size + # TODO: check if warning is correct: + # Duplicate compound InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) at rows 1357, 2235 + #assert_empty d.warnings + # 493 COC1=C(C=C(C(=C1)Cl)OC)Cl,1 + c = d.compounds[491] + assert_equal c.smiles, "COc1cc(c(cc1Cl)OC)Cl" + assert_equal d[c.id,d.features.first.id], 1 + d.delete + end + + def test_upload_feature_dataset + t = Time.now + f = File.join DATA_DIR, "rat_feature_dataset.csv" + d = Dataset.from_csv_file f + assert_equal 458, d.features.size + d.save + p "Upload: #{Time.now-t}" + d2 = Dataset.find d.id + t = Time.now + assert_equal d.features.size, d2.features.size + csv = CSV.read f + csv.shift # remove header + assert_equal csv.size, d2.compounds.size + assert_equal csv.first.size-1, d2.features.size + d2.compounds.each_with_index do |compound,i| + row = csv[i] + row.shift # remove compound + assert_equal row, d2.data_entries[i] + end + p "Dowload: #{Time.now-t}" + d2.delete + assert_raises Mongoid::Errors::DocumentNotFound do + Dataset.find d.id + end + end + +end diff --git a/test/dataset.rb b/test/dataset.rb new file mode 100644 index 0000000..b3e1403 --- /dev/null +++ b/test/dataset.rb @@ -0,0 +1,199 @@ +# TODO; check compound/data_entry sequences with missing and duplicated values + +require_relative "setup.rb" + +class DatasetTest < MiniTest::Test + + def test_all + d1 = Dataset.new + d1.save + datasets = Dataset.all + assert_equal Dataset, datasets.first.class + d1.delete + end + + def test_create_empty + d = Dataset.new + assert_equal Dataset, d.class + refute_nil d.id + assert_kind_of BSON::ObjectId, d.id + end + + def test_client_create + d = Dataset.new + assert_equal Dataset, d.class + d.name = "Create dataset test" + + # features not set + # << operator was removed for efficiency reasons (CH) + #assert_raises BadRequestError do + # d << [Compound.from_smiles("c1ccccc1NN"), 1,2] + #end + + # add data entries + d.features = ["test1", "test2"].collect do |title| + f = Feature.new + f.name = title + f.numeric = true + f.save + f + end + + # wrong feature size + # << operator was removed for efficiency reasons (CH) + #assert_raises BadRequestError do + # d << [Compound.from_smiles("c1ccccc1NN"), 1,2,3] + #end + + # manual low-level insertions without consistency checks for runtime efficiency + data_entries = [] + d.compound_ids << Compound.from_smiles("c1ccccc1NN").id + data_entries << [1,2] + d.compound_ids << Compound.from_smiles("CC(C)N").id + data_entries << [4,5] + d.compound_ids << Compound.from_smiles("C1C(C)CCCC1").id + data_entries << [6,7] + d.data_entries = data_entries + assert_equal 3, d.compounds.size + assert_equal 2, d.features.size + assert_equal [[1,2],[4,5],[6,7]], d.data_entries + d.save_all + # check if dataset has been saved correctly + new_dataset = Dataset.find d.id + assert_equal 3, new_dataset.compounds.size + assert_equal 2, new_dataset.features.size + assert_equal [[1,2],[4,5],[6,7]], new_dataset.data_entries + d.delete + assert_raises Mongoid::Errors::DocumentNotFound do + Dataset.find d.id + end + assert_raises Mongoid::Errors::DocumentNotFound do + Dataset.find new_dataset.id + end + end + + def test_dataset_accessors + d = Dataset.from_csv_file "#{DATA_DIR}/multicolumn.csv" + # create empty dataset + new_dataset = Dataset.find d.id + # get metadata + assert_match "multicolumn.csv", new_dataset.source + assert_equal "multicolumn.csv", new_dataset.title + # get features + assert_equal 6, new_dataset.features.size + assert_equal 7, new_dataset.compounds.size + assert_equal ["1", nil, "false", nil, nil, 1.0], new_dataset.data_entries.last + d.delete + end + + def test_create_from_file + d = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini.csv") + assert_equal Dataset, d.class + refute_nil d.warnings + assert_match "EPAFHM.mini.csv", d.source + assert_equal "EPAFHM.mini.csv", d.name + d.delete + #assert_equal false, URI.accessible?(d.uri) + end + + def test_create_from_file_with_wrong_smiles_compound_entries + d = Dataset.from_csv_file File.join(DATA_DIR,"wrong_dataset.csv") + refute_nil d.warnings + assert_match /2|3|4|5|6|7|8/, d.warnings.join + d.delete + end + + def test_multicolumn_csv + d = Dataset.from_csv_file "#{DATA_DIR}/multicolumn.csv" + refute_nil d.warnings + assert d.warnings.grep(/Duplicate compound/) + assert d.warnings.grep(/3, 5/) + assert_equal 6, d.features.size + assert_equal 7, d.compounds.size + assert_equal 5, d.compounds.collect{|c| c.inchi}.uniq.size + assert_equal [["1", "1", "true", "true", "test", 1.1], ["1", "2", "false", "7.5", "test", 0.24], ["1", "3", "true", "5", "test", 3578.239], ["0", "4", "false", "false", "test", -2.35], ["1", "2", "true", "4", "test_2", 1], ["1", "2", "false", "false", "test", -1.5], ["1", nil, "false", nil, nil, 1.0]], d.data_entries + assert_equal "c1cc[nH]c1,1,,false,,,1.0", d.to_csv.split("\n")[7] + csv = CSV.parse(d.to_csv) + original_csv = CSV.read("#{DATA_DIR}/multicolumn.csv") + csv.shift + original_csv.shift + csv.each_with_index do |row,i| + compound = Compound.from_smiles row.shift + original_compound = Compound.from_smiles original_csv[i].shift + assert_equal original_compound.inchi, compound.inchi + row.each_with_index do |v,j| + if v.numeric? + assert_equal original_csv[i][j].strip.to_f, row[j].to_f + else + assert_equal original_csv[i][j].strip, row[j].to_s + end + end + end + d.delete + end + + def test_from_csv + d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv" + assert_equal Dataset, d.class + assert_equal 1, d.features.size + assert_equal 85, d.compounds.size + assert_equal 85, d.data_entries.size + csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv") + csv.shift + assert_equal csv.collect{|r| r[1]}, d.data_entries.flatten + d.delete + #assert_equal false, URI.accessible?(d.uri) + end + + def test_from_csv_classification + ["int", "float", "string"].each do |mode| + d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.mini.bool_#{mode}.csv" + csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.mini.bool_#{mode}.csv") + csv.shift + entries = d.data_entries.flatten + csv.each_with_index do |r, i| + assert_equal r[1].to_s, entries[i] + end + d.delete + end + end + + def test_from_csv2 + File.open("#{DATA_DIR}/temp_test.csv", "w+") { |file| file.write("SMILES,Hamster\nCC=O,true\n ,true\nO=C(N),true") } + dataset = Dataset.from_csv_file "#{DATA_DIR}/temp_test.csv" + assert_equal "Cannot parse SMILES compound ' ' at position 3, all entries are ignored.", dataset.warnings.join + File.delete "#{DATA_DIR}/temp_test.csv" + dataset.features.each{|f| feature = Feature.find f.id; feature.delete} + dataset.delete + end + + def test_same_feature + datasets = [] + features = [] + 2.times do |i| + d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.mini.csv" + features << d.features.first + assert features[0].id==features[-1].id,"re-upload should find old feature, but created new one" + datasets << d + end + datasets.each{|d| d.delete} + end + + def test_create_from_file + d = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini.csv") + assert_equal Dataset, d.class + refute_nil d.warnings + assert_match /row 13/, d.warnings.join + assert_match "EPAFHM.mini.csv", d.source + assert_equal 1, d.features.size + feature = d.features.first + assert_kind_of NumericBioAssay, feature + assert_equal 0.0113, d.data_entries[0][0] + assert_equal 0.00323, d.data_entries[5][0] + d2 = Dataset.find d.id + assert_equal 0.0113, d2.data_entries[0][0] + assert_equal 0.00323, d2.data_entries[5][0] + end + +end + diff --git a/test/error.rb b/test/error.rb new file mode 100644 index 0000000..7b71b22 --- /dev/null +++ b/test/error.rb @@ -0,0 +1,24 @@ +require_relative "setup.rb" + +class ErrorTest < MiniTest::Test + + def test_bad_request + object = OpenTox::Feature.new + assert_raises Mongoid::Errors::DocumentNotFound do + response = OpenTox::Feature.find(object.id) + end + end + + def test_error_methods + assert_raises OpenTox::ResourceNotFoundError do + resource_not_found_error "This is a test" + end + end + + def test_exception + assert_raises Exception do + raise Exception.new "Basic Exception" + end + end + +end diff --git a/test/feature.rb b/test/feature.rb new file mode 100644 index 0000000..71ef4c0 --- /dev/null +++ b/test/feature.rb @@ -0,0 +1,65 @@ +require_relative "setup.rb" + +class FeatureTest < MiniTest::Test + + def test_opentox_feature + @feature = OpenTox::Feature.create(:name => "tost") + assert_equal true, OpenTox::Feature.where(name: "tost").exists?, "#{@feature.id} is not accessible." + assert_equal true, OpenTox::Feature.where(id: @feature.id).exists?, "#{@feature.id} is not accessible." + + list = OpenTox::Feature.all + listsize1 = list.length + assert_equal true, list.collect{|f| f.id}.include?(@feature.id) + # modify feature + @feature2 = OpenTox::Feature.find(@feature.id) + assert_equal "tost", @feature2[:name] + assert_equal "tost", @feature2.name + assert_kind_of Feature, @feature2 + + @feature2[:name] = "feature2" + @feature2.save + list = OpenTox::Feature.all + listsize2 = list.length + assert_match "feature2", @feature2.name + refute_match "tost", @feature2.name + assert_equal listsize1, listsize2 + + id = @feature2.id + @feature2.delete + assert_raises Mongoid::Errors::DocumentNotFound do + OpenTox::Feature.find(id) + end + end + + def test_duplicated_features + metadata = { + :name => "feature duplication test", + :nominal => true, + :description => "feature duplication test" + } + feature = NumericBioAssay.find_or_create_by metadata + dup_feature = NumericBioAssay.find_or_create_by metadata + assert_kind_of Feature, feature + assert !feature.id.nil?, "No Feature ID in #{feature.inspect}" + assert !feature.id.nil?, "No Feature ID in #{dup_feature.inspect}" + assert_equal feature.id, dup_feature.id + feature.delete + assert_raises Mongoid::Errors::DocumentNotFound do + OpenTox::Feature.find(feature.id) + end + assert_raises Mongoid::Errors::DocumentNotFound do + OpenTox::Feature.find(dup_feature.id) + end + end + + def test_smarts_feature + feature = Smarts.find_or_create_by(:smarts => "CN") + assert feature.smarts, "CN" + assert_kind_of Smarts, feature + feature.smarts = 'cc' + assert feature.smarts, "cc" + original = Feature.where(:smarts => 'CN').first + assert original.smarts, "CN" + end + +end diff --git a/test/setup.rb b/test/setup.rb new file mode 100644 index 0000000..379fa53 --- /dev/null +++ b/test/setup.rb @@ -0,0 +1,6 @@ +require 'minitest/autorun' +require_relative '../lib/lazar.rb' +include OpenTox +TEST_DIR ||= File.expand_path(File.dirname(__FILE__)) +DATA_DIR ||= File.join(TEST_DIR,"data") +#$mongo.database.drop -- cgit v1.2.3