From 791398c12af4f8290095425dac87e3c852905ab6 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Sat, 7 Sep 2019 18:20:10 +0200
Subject: obsolete data and java directories deleted

---
 lib/compound.rb | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

(limited to 'lib/compound.rb')

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.
-- 
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