From 4fb010f4c0f30e5b23d39e191ce36587827f8f4e Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Wed, 19 Aug 2015 14:17:44 +0200 Subject: name conversion fixed --- lib/compound.rb | 4 ++-- 1 file 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 -- cgit v1.2.3