diff options
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 6 |
1 files changed, 4 insertions, 2 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 615ea6e..4436e9d 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -4,6 +4,8 @@ require 'openbabel' class Compound DEFAULT_FINGERPRINT = "MP2D" + attr_reader :smiles, :fingerprints + def initialize smiles @smiles = smiles @fingerprints = {} @@ -123,10 +125,10 @@ class Compound # Create a compound from SDF # @param [String] SDF - # @return [OpenTox::Compound] + # @return [Compound] def self.from_sdf sdf # do not store sdf because it might be 2D - Compound.from_smiles obconversion(sdf,"sdf","can") + self.new obconversion(sdf,"sdf","can") end # Create a compound from name. Relies on an external service for name lookups. |