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author | Christoph Helma <helma@in-silico.ch> | 2013-06-19 16:29:43 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2013-06-19 16:29:43 +0200 |
commit | bc9d5b9266e18d39ab5fd83db272bffde98c4161 (patch) | |
tree | e30a2a96d77b2f010c8b10316b2163d112613355 /lib/compound.rb | |
parent | 4dba36635f5d214c4453d2d0d67426d6f14f5b6b (diff) |
openbabel requirement removed. initial descriptor classes.
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 23 |
1 files changed, 22 insertions, 1 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 89bf840..daeabb9 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -1,4 +1,4 @@ -require "openbabel" +#require "openbabel" CACTUS_URI="http://cactus.nci.nih.gov/chemical/structure/" module OpenTox @@ -116,6 +116,27 @@ module OpenTox # compound.match?("cN") # returns false # @param [String] smarts Smarts string def match?(smarts) + matcher = Algorithm.new File.join($algorithm[:uri],"descriptor","smarts") + matcher.run :compound_uri => @uri, :smarts => smarts, :count => false + end + + # Match an array of smarts strings, returns array with matching smarts + # @example + # compound = OpenTox::Compound.from_name("Benzene") + # compound.match(['cc','cN']) # returns ['cc'] + # @param [Array] smarts_array Array with Smarts strings + # @return [Array] Array with matching Smarts strings + def match(smarts_array) + matcher = Algorithm.new File.join($algorithm[:uri],"descriptor","smarts") + matcher.run :compound_uri => @uri, :smarts => smarts_array, :count => false + end + + # Match a smarts string + # @example + # compound = OpenTox::Compound.from_name("Benzene") + # compound.match?("cN") # returns false + # @param [String] smarts Smarts string + def match?(smarts) obconversion = OpenBabel::OBConversion.new obmol = OpenBabel::OBMol.new obconversion.set_in_format('inchi') |