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4 Commits

Author SHA1 Message Date
Greg Landrum
0055652503 change MACCS pattern 20 to match all Si atoms 2013-02-12 05:03:52 +00:00
Greg Landrum
f1b9d1ed2a use the boost::flyweight pattern to get thread-safe initialization 2013-02-10 04:30:36 +00:00
Greg Landrum
357f41cc5f somewhat optimized version from Roger. 
get the return vector the right size.
note: this still is not thread safe.
 2013-02-10 04:18:19 +00:00
Greg Landrum
a597e0ac0a add C++ implementation of MACCS keys 
(contribution from Roger Sayle)
 2013-02-09 16:01:07 +00:00