9 Commits

Author	SHA1	Message	Date
Greg Landrum	e8e86a5f41	allow the cleanup step of Mol2 parsing to be disabled (#1898) ... * allow the cleanup step of Mol2 parsing to be disabled * reformatting * add the file...	2018-06-09 05:44:10 +02:00
Greg Landrum	5f6650306e	Fixes #1837 (#1839) ... * Fixes #1837 * do not expose the takeOwnership forms of addAtom and addBond	2018-04-26 16:02:21 -04:00
Maciej Wójcikowski	10fbd483bb	[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629) ... * Add parameter to skip proximity bonding during PDB reading * Test proximityBonding flag * Remove multivalent Hs and bonds to metals in PDB * Add tests for multivalent Hs and metal unbinding * Remove covalent bonds to waters * Test unbinding of HOHs * Refactor funxtions * Rename flag for cosistency * Include flavor in double bond perception * Add metalorganic test (APW ligand) * Validate input foe IsBlacklistedPair and minor changes.	2017-11-15 06:53:31 +01:00
Greg Landrum	ae774c4f24	add support the new sequence readers to wrappers (#1181) (#1221) ... * Fixes #1181 needs more testing * improved docs and a couple tests * add the new sequence support to the java wrappers too	2016-12-21 04:42:17 +01:00
Greg Landrum	5ce9c06d68	initial pass at adding pdb support into the swig wrappers	2013-10-11 05:51:01 +02:00
Greg Landrum	5fab7845e3	make these work with non-java wrappers	2012-10-28 12:17:57 +00:00
Greg Landrum	c757ea64b6	add support for replacements in smiles and smarts. ... remove SmilesToMol and SmartsToMol from RDKFuncs (they leaked) remove useless wrapper file (SmilesParseOps.i).	2011-07-07 05:45:31 +00:00
Greg Landrum	e2d9ed51b3	add svn props	2011-07-01 04:43:39 +00:00
Greg Landrum	7e3c70f71a	missed some files on the commit	2011-04-08 02:46:35 +00:00