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-rw-r--r--lib/compound.rb5
1 files changed, 3 insertions, 2 deletions
diff --git a/lib/compound.rb b/lib/compound.rb
index 0f178ce..ca9d5e3 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -75,9 +75,10 @@ module OpenTox
fingerprints[type]
end
- def calculated_properties types=["OPENBABEL"]
+ def calculated_properties types=["PhysChem::OPENBABEL"]
descriptors = []
types.each do |t|
+ p t
descriptors += PhysChem.descriptors OpenTox.const_get(t)
end
# TODO: speedup java descriptors
@@ -304,7 +305,7 @@ module OpenTox
# @return [Float] molecular weight
def molecular_weight
mw_feature = PhysChem.find_or_create_by(:name => "Openbabel.MW")
- calculated_physchem([mw_feature])[mw_feature.id.to_s]
+ calculated_properties[mw_feature.id.to_s]
end
private