diff options
author | Christoph Helma <helma@in-silico.ch> | 2015-08-19 14:17:44 +0200 |
---|---|---|
committer | Christoph Helma <helma@in-silico.ch> | 2015-08-19 14:17:44 +0200 |
commit | 4fb010f4c0f30e5b23d39e191ce36587827f8f4e (patch) | |
tree | 144098b705eb20ae4ebd3aa12f67da19befb5db8 /lib/compound.rb | |
parent | 57bb9c2c691d350dce8c30b862030973043818cc (diff) |
name conversion fixedv1.0.0beta1
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 4 |
1 files changed, 2 insertions, 2 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 6d755da..c0d6536 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -75,7 +75,7 @@ module OpenTox # @return [OpenTox::Compound] Compound def self.from_sdf sdf # do not store sdf because it might be 2D - Compound.find_or_create_by :smiles => obconversion(sdf,"sdf","can") + Compound.from_smiles obconversion(sdf,"sdf","can") end # Create a compound from name. Relies on an external service for name lookups. @@ -84,7 +84,7 @@ module OpenTox # @param name [String] can be also an InChI/InChiKey, CAS number, etc # @return [OpenTox::Compound] Compound def self.from_name name - Compound.find_or_create_by :smiles => RestClientWrapper.get(File.join(CACTUS_URI,URI.escape(name),"smiles")) + Compound.from_smiles RestClientWrapper.get(File.join(CACTUS_URI,URI.escape(name),"smiles")) end # Get InChI |