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authorChristoph Helma <helma@in-silico.ch>2016-10-14 09:55:51 +0200
committerChristoph Helma <helma@in-silico.ch>2016-10-14 09:55:51 +0200
commitfbded88db8b51f41ffbd5a02f601e4538ec87258 (patch)
tree82ce46019ad490bef7547f7a67e40fc0b2bbd8e7 /lib/compound.rb
parent09452bba5c407c27721223d126e3f45c12b20a0c (diff)
git commit added to model metadata
Diffstat (limited to 'lib/compound.rb')
-rw-r--r--lib/compound.rb2
1 files changed, 0 insertions, 2 deletions
diff --git a/lib/compound.rb b/lib/compound.rb
index 6c53cde..e2a55ea 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -76,7 +76,6 @@ module OpenTox
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.
new_ids = descriptors.collect{|d| d.id.to_s} - calculated_ids
@@ -95,7 +94,6 @@ module OpenTox
end
save
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