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5 Commits

Author SHA1 Message Date
Greg Landrum
7f0c2c05fc remove lapack from the jamfiles 2009-10-31 06:09:20 +00:00
Greg Landrum
d73c892179 add a couple of things for faster similarity searching 2008-12-08 14:26:19 +00:00
Greg Landrum
375beb44ed add some atom-pair functionality. This needs testing. 2008-04-12 14:58:43 +00:00
Greg Landrum
5ad2aee617 molSubstructCount had the argument order wrong and wasn't using recursive smarts 2008-01-12 06:42:10 +00:00
Greg Landrum
d6c541d0fe added 2007-11-22 18:10:21 +00:00