diff options
Diffstat (limited to 'lib/compound.rb')
| -rw-r--r-- | lib/compound.rb | 14 |
1 files changed, 6 insertions, 8 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 72882d0..b47364c 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -75,11 +75,7 @@ module OpenTox fingerprints[type] end - def calculated_properties types=["PhysChem::OPENBABEL"] - descriptors = [] - types.each do |t| - descriptors += PhysChem.descriptors OpenTox.const_get(t) - end + def calculate_properties descriptors=PhysChem::OPENBABEL # TODO: speedup java descriptors calculated_ids = properties.keys # BSON::ObjectId instances are not allowed as keys in a BSON document. @@ -98,7 +94,8 @@ module OpenTox end end save - properties.select{|id,v| descriptors.collect{|d| d.id.to_s}.include? id} + descriptors.collect{|d| properties[d.id.to_s]} + #properties.select{|id,v| descriptors.collect{|d| d.id.to_s}.include? id} end def smarts_match smarts, count=false @@ -303,8 +300,9 @@ module OpenTox # Calculate molecular weight of Compound with OB and store it in object # @return [Float] molecular weight def molecular_weight - mw_feature = PhysChem.find_or_create_by(:name => "Openbabel.MW") - calculated_properties[mw_feature.id.to_s] + mw_feature = PhysChem.find_or_create_by(:name => "Openbabel.MW").id.to_s + calculate_properties unless properties[mw_feature] + properties[mw_feature] end private |