301 Commits

Author	SHA1	Message	Date
Greg Landrum	c6dd83a47c	Fixes #360	2014-10-25 12:13:01 +02:00
Greg Landrum	8493f122b5	support multiconf PDB read	2014-10-24 14:41:11 +02:00
Greg Landrum	0fac9c8510	fix ENDMDL	2014-10-24 14:40:51 +02:00
Greg Landrum	5f28b28ba6	add multiconf pdb writer (as multiple models)	2014-10-24 14:17:26 +02:00
Greg Landrum	114ff2fe8d	Fixes #357	2014-10-23 06:04:48 +02:00
Greg Landrum	cd03d877fb	Fixes #337	2014-10-04 14:44:42 +02:00
Riccardo Vianello	95f60d21bc	python3 portability fixes for pandas and the ipython notebook	2014-09-11 23:49:45 +02:00
Greg Landrum	2d8500b407	Fixes #314	2014-08-21 07:29:09 +02:00
Greg Landrum	c0bf384832	Fixes #290	2014-07-12 08:20:31 +02:00
Greg Landrum	f94ed4a1f5	get queries from SMARTS into CTABs more reasonably	2014-05-26 09:02:08 +02:00
Greg Landrum	665872cb39	Fixes #268	2014-05-25 06:55:30 +02:00
Greg Landrum	6b26036f6a	Fixes #269	2014-05-23 08:26:26 +02:00
Greg Landrum	684f451352	Fixes #266	2014-05-22 17:34:06 +02:00
Greg Landrum	f5cf3322fe	code cleanup: removing compiler warnings	2014-05-08 06:06:07 +02:00
Greg Landrum	e4cfc340a4	support white and black lists for getMolFragsWithQuery	2014-03-25 08:18:30 -04:00
Greg Landrum	fe07610683	copy over conformers too. Part of #234	2014-03-18 06:06:24 +01:00
Greg Landrum	196c2278fb	Fixes #234	2014-03-17 08:33:07 +01:00
Greg Landrum	601c21f19d	Fixes #189	2014-03-13 05:23:56 +01:00
Greg Landrum	75be63fd6b	merge with trunk	2014-02-09 05:00:18 +01:00
Greg Landrum	0839cf41ad	Fixes #210	2014-02-03 05:25:27 +01:00
Greg Landrum	deed4a9acf	Merge branch 'Issue194_V3000MolWriter' ... Conflicts: Code/GraphMol/Chirality.cpp Code/GraphMol/FileParsers/test1.cpp	2014-01-22 07:07:27 +01:00
Greg Landrum	aab11535e8	Fixes #196	2014-01-16 02:07:03 -05:00
Greg Landrum	53a2937eb6	Fixes #194	2014-01-15 03:19:26 -05:00
Greg Landrum	c13a643e06	Fixes #191	2014-01-12 05:42:50 +01:00
Greg Landrum	e38e60d283	Fixes #186	2014-01-11 06:01:30 +01:00
Greg Landrum	5dca39e2f7	Fixes #187	2014-01-11 05:38:11 +01:00
Greg Landrum	0ce8f23c6e	further R group handling	2014-01-10 04:24:22 +01:00
Greg Landrum	f653e9e961	more isotope fixing	2014-01-08 06:51:48 +01:00
Greg Landrum	4b72d1b153	add (non-standard) handling of R groups to v3k mol parser	2014-01-08 05:22:15 +01:00
Greg Landrum	763543ef70	a couple more tweaks from Jan	2014-01-07 05:55:54 +01:00
Greg Landrum	11af614ebc	more cleanups of this stuff	2014-01-01 17:35:35 +01:00
Greg Landrum	64366007e1	more C++ style cleanups	2014-01-01 17:16:25 +01:00
Greg Landrum	03b333734e	some C++ style cleanups	2014-01-01 16:50:09 +01:00
Greg Landrum	3f90cecd9c	Fixes #164	2013-12-31 08:27:09 +01:00
Greg Landrum	bb59487648	add tests for the kekulize and forceV3000 options	2013-12-30 07:14:16 +01:00
Greg Landrum	3fe2e13afd	support forcing V3000 writing and kekulization in the SDWriter ... Fixes #174	2013-12-30 06:58:48 +01:00
Greg Landrum	355556b7de	get atom lists working	2013-12-29 07:05:25 +01:00
Greg Landrum	0b8bd3079d	fix isotope handling in V3K	2013-12-28 07:37:52 +01:00
Greg Landrum	d280c90117	a few more tests and a fix to not print empty bond blocks	2013-12-26 07:40:16 +01:00
Greg Landrum	9e91538d64	get rgroups working	2013-12-25 08:18:44 +01:00
Greg Landrum	329841d9ba	add some tests; add radicals to output	2013-12-24 06:56:12 +01:00
Greg Landrum	2ee9f1c02a	add to python wrapper	2013-12-23 06:43:12 +01:00
Greg Landrum	7e5222a369	minor updates	2013-12-23 06:35:09 +01:00
Greg Landrum	73b9cabcbc	initial version from Jan Holst Jensen	2013-12-23 06:32:46 +01:00
Greg Landrum	b45423be3e	rename makeAtomNumEqualsQuery() to makeAtomNumQuery()	2013-12-14 09:14:57 +01:00
Greg Landrum	ae14fa3bd9	add support for the ZCH and HYD elements in mol files	2013-12-07 17:40:04 +01:00
Greg Landrum	12ecae962e	merge	2013-12-07 10:51:19 +01:00
Greg Landrum	60a68669da	remove more clang warnings	2013-12-02 04:46:46 +01:00
Greg Landrum	3e29434ecf	add locale lock to mol2 and tdt parsers as well	2013-12-01 06:40:02 +01:00
Greg Landrum	b717f9c127	Fixes #170	2013-12-01 06:35:01 +01:00