diff options
author | Christoph Helma <helma@in-silico.ch> | 2019-09-07 18:20:10 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2019-09-07 18:20:10 +0200 |
commit | 791398c12af4f8290095425dac87e3c852905ab6 (patch) | |
tree | 608ff890a49641ff196b00f1326555da975d3e1b /lib/compound.rb | |
parent | a35be3d59a513701f8822af5b56510647d8d531c (diff) |
obsolete data and java directories deleted
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. |