diff options
author | Christoph Helma <helma@in-silico.ch> | 2016-10-13 10:11:09 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-10-13 10:11:09 +0200 |
commit | 8d325866dd7cacdd04bd2306a9144a5e7300c7c8 (patch) | |
tree | 5e730f20a26e58e41cdff9c22bd5647c886ca834 /lib/compound.rb | |
parent | 1810b12e7faf2f0677482a3c7a8c23e0e11b8d29 (diff) |
molecular_weight fixed
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 5 |
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 |