3 Commits

Author	SHA1	Message	Date
Eisuke Kawashima	5cd27a242f	Fix typo (#2862) ... * Fix typo * Reflect the comments * Fix more typos	2019-12-31 06:43:27 +01:00
Greg Landrum	ba12d98ad0	Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713) ... * Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers * Actually delete atoms and bonds... * RWMol::clear now calls destroy to handle atom/bond deletion * Changes broken Atom lookup for windows/gcc * Adds tests for running with valgrind * Adds test designed for valgrind and molecule deletions * Removes RNG, actually tests bond deletions * update swig wrappers * deal with most recent changes on the main branch	2018-01-07 14:19:47 -05:00
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