diff options
author | gebele <gebele@in-silico.ch> | 2017-01-16 09:50:33 +0000 |
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committer | gebele <gebele@in-silico.ch> | 2017-01-16 09:50:33 +0000 |
commit | 8266b2b447d8e138d5d5594f624a9f222e79f3ee (patch) | |
tree | f5c06159d0a529f263ea25f6354f89825fc41410 /lib/physchem.rb | |
parent | 76912e72cf52c2a10423226ababb2b6d7f4b84ca (diff) | |
parent | d7504cc422bbaeee3546589d87e7baeb4e977c0b (diff) |
merge development
Diffstat (limited to 'lib/physchem.rb')
-rw-r--r-- | lib/physchem.rb | 28 |
1 files changed, 23 insertions, 5 deletions
diff --git a/lib/physchem.rb b/lib/physchem.rb index 327acd8..07df867 100644 --- a/lib/physchem.rb +++ b/lib/physchem.rb @@ -39,6 +39,9 @@ module OpenTox require_relative "unique_descriptors.rb" + # Get descriptor features + # @param [Hash] + # @return [Array<OpenTox::PhysChem>] def self.descriptors desc=DESCRIPTORS desc.collect do |name,description| lib,desc = name.split('.',2) @@ -46,6 +49,8 @@ module OpenTox end end + # Get unique descriptor features + # @return [Array<OpenTox::PhysChem>] def self.unique_descriptors udesc = [] UNIQUEDESCRIPTORS.each do |name| @@ -64,23 +69,28 @@ module OpenTox udesc end + # Get OpenBabel descriptor features + # @return [Array<OpenTox::PhysChem>] def self.openbabel_descriptors descriptors OPENBABEL end + # Get CDK descriptor features + # @return [Array<OpenTox::PhysChem>] def self.cdk_descriptors descriptors CDK end + # Get JOELIB descriptor features + # @return [Array<OpenTox::PhysChem>] def self.joelib_descriptors descriptors JOELIB end - def calculate compound - result = send library.downcase,descriptor,compound - result[self.name] - end - + # Calculate OpenBabel descriptors + # @param [String] descriptor type + # @param [OpenTox::Compound] + # @return [Hash] def openbabel descriptor, compound obdescriptor = OpenBabel::OBDescriptor.find_type descriptor obmol = OpenBabel::OBMol.new @@ -90,10 +100,18 @@ module OpenTox {"#{library.capitalize}.#{descriptor}" => fix_value(obdescriptor.predict(obmol))} end + # Calculate CDK descriptors + # @param [String] descriptor type + # @param [OpenTox::Compound] + # @return [Hash] def cdk descriptor, compound java_descriptor "cdk", descriptor, compound end + # Calculate JOELIB descriptors + # @param [String] descriptor type + # @param [OpenTox::Compound] + # @return [Hash] def joelib descriptor, compound java_descriptor "joelib", descriptor, compound end |