diff options
Diffstat (limited to 'lib/compound.rb')
| -rw-r--r-- | lib/compound.rb | 6 |
1 files changed, 3 insertions, 3 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 4d62c53..93cfc03 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -77,7 +77,7 @@ module OpenTox def calculated_physchem descriptors=PhysChem.openbabel_descriptors # TODO: speedup java descriptors - calculated_ids = descriptors.keys + calculated_ids = properties.keys # BSON::ObjectId instances are not allowed as keys in a BSON document. new_ids = descriptors.collect{|d| d.id.to_s} - calculated_ids descs = {} @@ -90,11 +90,11 @@ module OpenTox # avoid recalculating Cdk features with multiple values descs.keys.uniq.each do |k| descs[k].send(k[0].downcase,k[1],self).each do |n,v| - descriptors[algos[n].id.to_s] = v # BSON::ObjectId instances are not allowed as keys in a BSON document. + properties[algos[n].id.to_s] = v # BSON::ObjectId instances are not allowed as keys in a BSON document. end end save - descriptors.select{|id,v| descriptors.collect{|d| d.id.to_s}.include? id} + properties.select{|id,v| descriptors.collect{|d| d.id.to_s}.include? id} end def smarts_match smarts, count=false |