diff options
Diffstat (limited to 'lib/descriptor.rb')
| -rw-r--r-- | lib/descriptor.rb | 13 |
1 files changed, 7 insertions, 6 deletions
diff --git a/lib/descriptor.rb b/lib/descriptor.rb index 9a93b32..d862a41 100644 --- a/lib/descriptor.rb +++ b/lib/descriptor.rb @@ -56,25 +56,26 @@ module OpenTox end def self.smarts_match compounds, smarts, count=false + bad_request_error "Compounds for smarts_match are empty" unless compounds + bad_request_error "Smarts for smarts_match are empty" unless smarts compounds = parse compounds obconversion = OpenBabel::OBConversion.new obmol = OpenBabel::OBMol.new obconversion.set_in_format('inchi') smarts_pattern = OpenBabel::OBSmartsPattern.new - fingerprint = {} - compounds = [compounds] unless compounds.is_a? Array + #fingerprint = {} smarts = [smarts] unless smarts.is_a? Array - compounds.each do |compound| + fingerprint = Array.new(compounds.size){Array.new(smarts.size,false)} + compounds.each_with_index do |compound,c| obconversion.read_string(obmol,compound.inchi) - fingerprint[compound] = {} - smarts.each do |smart| + 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 - fingerprint[compound][smart] = value + fingerprint[c][s] = value end end fingerprint |