8 Commits

Author	SHA1	Message	Date
Greg Landrum	24bbcec6fd	typo	2011-04-18 11:27:41 +00:00
Greg Landrum	37c342046a	add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java	2011-04-18 10:11:09 +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	0ff4b1646b	since there's not really a right answer about default valence for transition metals, we might as well be consistent	2009-03-30 07:15:46 +00:00
Greg Landrum	eb3d720010	Fixes for sf.net bugs 1942657 : square brackets in smiles allow invalid valences ... http://sourceforge.net/tracker/index.php?func=detail&aid=1942657&group_id=160139&atid=814650 This was handled by adding error/consistency checking to Atom.calcExplicitValence() This includes another pretty big scale modification: the allowed valence list for atoms (in atomic_data.cpp) can now contain a -1 at the end. If this is the case, the atom will tolerate valences above the ones listed. This is done to allow "flexible" atoms (i.e. transition metals and the like) to accept arbitrary coordination numbers without generating errors.	2008-04-17 05:09:02 +00:00
Greg Landrum	bc60f17b91	make the next step towards completing feature request (186217); ... display deprecation warnings for [X] dummies, output [*] by default	2008-04-06 10:41:14 +00:00
Greg Landrum	75a79b6327	initial import	2006-05-06 22:20:08 +00:00