10 Commits

Author	SHA1	Message	Date
Greg Landrum	bebf0c9002	Allow converting mol blocks directly to InChI (#2262) ... * basics of enabling molblock -> InChI * first pass at python wrapper * test that options work	2019-02-13 09:43:02 -05:00
Greg Landrum	650ad9e4f3	Add MolToInchiKey function() (#1784)	2018-03-23 15:54:06 -04:00
Greg Landrum	e330e602d2	more changes to get things working on windows	2015-03-16 05:30:47 +01:00
Greg Landrum	e1f0e91619	Fixes: #240	2014-08-16 05:20:39 +02:00
Greg Landrum	d7d78f929a	cleanups from Fedora review	2013-06-02 15:41:00 +02:00
Greg Landrum	c386502428	add SmilesParse dependency to inchi wrapper	2011-10-03 05:28:47 +00:00
Greg Landrum	db63eca04c	work to get the inchi code working with a pre-installed inchi library	2011-07-09 06:21:08 +00:00
Greg Landrum	f1a4af65fc	get the inchi code working without python; refactor the return values thing a bit to make it more robust/easier to use	2011-07-01 14:45:17 +00:00
Eddie Cao	781aef1a42	cmake fix to allow afterthought addition of InChI support. license text update	2011-06-17 19:21:07 +00:00
Eddie Cao	a373e678ad	inchi integration	2011-06-16 18:18:31 +00:00