10 Commits

Author	SHA1	Message	Date
Greg Landrum	6d1231ae95	remove a debugging output	2013-10-25 05:02:41 +02:00
Greg Landrum	1501af51a5	PDB reader/writer fixes; ... add MolToMolFile() to python API	2013-10-25 05:02:09 +02:00
Greg Landrum	fe92ada122	the mol writer should take const mols	2013-10-18 14:44:31 +01:00
Greg Landrum	cee480b1e6	add MolToPDBFile()	2013-10-11 05:50:18 +02:00
Greg Landrum	ce17c2af5c	remove the obsolete MONOMERINFO ifdefs	2013-10-03 09:52:48 +02:00
Greg Landrum	ceb7d11d36	move kekulization into MolToPDBBlock	2013-09-29 16:59:22 +02:00
Greg Landrum	628a816aab	rename MolToPDB, convert it to take a const ROMol &, and expose it via FileParsers.h	2013-09-29 16:40:02 +02:00
Greg Landrum	d806a0177e	mv PDBWriter to MolWriters.h	2013-09-29 15:45:28 +02:00
Greg Landrum	dc443ddb96	add some preconditions	2013-09-29 15:37:06 +02:00
Greg Landrum	4c355c089b	First pass commit from Roger	2013-09-29 15:14:48 +02:00