9 Commits

Author	SHA1	Message	Date
Greg Landrum	28747ea745	checkin some fragment and fingerprint changes. these are not yet well tested	2011-01-14 06:24:03 +00:00
Greg Landrum	f3fbef45c5	update copyright statements	2010-09-26 17:04:37 +00:00
Greg Landrum	052ec66542	cleanups: ... remove x bit from headers and sources; remove a couple empty files from Code/GraphMol	2010-09-08 04:25:57 +00:00
Greg Landrum	d78ab0410c	add some comments	2009-11-04 04:41:09 +00:00
Greg Landrum	3c69983aa2	remove lapack/blas dependency from the GraphMol/Subgraphs area; needs docs and testing on other systems	2009-10-30 09:30:27 +00:00
Greg Landrum	8e731f9e70	move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code; ... At some point the BalabanJ calculation, still in MolDiscriminators.cpp, should be moved to MolDescriptors.	2009-04-10 04:09:49 +00:00
Greg Landrum	1810d4ba18	remove some old references to lapack++; cleanup the subgraph utils code a bit	2008-04-24 07:17:44 +00:00
Greg Landrum	3e6cb74075	cleanup and documentation changes	2007-11-14 06:09:52 +00:00
Greg Landrum	75a79b6327	initial import	2006-05-06 22:20:08 +00:00