7 Commits

Author	SHA1	Message	Date
Greg Landrum	77a44f667e	Cleanup a bunch of compiler warnings (#1696) ... * remove a bunch of compiler warnings * remove some more warnings on windows (there are still plenty to go...)	2018-03-23 14:11:07 +01:00
Maciej Wójcikowski	dac6504905	[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.	2017-11-14 03:49:50 +01:00
Greg Landrum	adad6e55c2	Fix two problems with the PDB parsing (#1341) ... * Fixes #1029 * Fixes #1340 * add test files	2017-03-04 12:34:27 -05:00
Greg Landrum	e08e0d16d8	first pass, using google style	2015-11-14 14:58:11 +01:00
Brian Kelley	a146c3826a	Remove unused variables/functions and register keyword	2015-10-18 10:01:00 -04:00
Greg Landrum	53a2937eb6	Fixes #194	2014-01-15 03:19:26 -05:00
Greg Landrum	35147eb749	integrate Roger's bond-perception/assignment code	2013-09-30 05:04:01 +02:00