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authorChristoph Helma <helma@in-silico.ch>2016-10-05 14:10:25 +0200
committerChristoph Helma <helma@in-silico.ch>2016-10-05 14:10:25 +0200
commit016403f7db0dedf8237f29af41312b5ff2720c30 (patch)
treeb276ad7bbb11ff73049b9c7cfeda15c140846436 /lib/compound.rb
parent5d4e5e463c2b87241bbb56e4658e1e26c0ed084f (diff)
compound and descriptor tests fixed
Diffstat (limited to 'lib/compound.rb')
-rw-r--r--lib/compound.rb6
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