diff options
author | Christoph Helma <helma@in-silico.ch> | 2016-05-05 16:14:02 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-05-05 16:14:02 +0200 |
commit | ab7b37541b4f8a762be737009631d3eefd898b4a (patch) | |
tree | e3c1d1fcc39ce58d151b498e810c5631931486a1 /lib/compound.rb | |
parent | 05386e748270c337c66f6f379317ea4b25905236 (diff) |
ambit mirror, import from mirrored json, proteomics import
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 c2ce5d0..143c4f2 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -77,7 +77,7 @@ module OpenTox def physchem descriptors=PhysChem.openbabel_descriptors # TODO: speedup java descriptors - calculated_ids = physchem_descriptors.keys + calculated_ids = physchem.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| - physchem_descriptors[algos[n].id.to_s] = v # BSON::ObjectId instances are not allowed as keys in a BSON document. + physchem[algos[n].id.to_s] = v # BSON::ObjectId instances are not allowed as keys in a BSON document. end end save - physchem_descriptors.select{|id,v| descriptors.collect{|d| d.id.to_s}.include? id} + physchem.select{|id,v| descriptors.collect{|d| d.id.to_s}.include? id} end def smarts_match smarts, count=false |