8 Commits

Author	SHA1	Message	Date
Schneider	8aac978f1b	ChemReactions: Extented functionality of chemical reactions ... - Module to generate reaction fingerprints: structural FP for screening, difference FP for similarity search - Add some utility functions to simplify handling of reactions - Add new functionality to include agents in the reactions, some adaptions to parsers and writers had to be done - Supports intra-bond breaks in products now - Molecules with rxn role (atom property) can be parse as reaction now	2014-08-19 13:08:11 +02:00
Greg Landrum	c0bf384832	Fixes #290	2014-07-12 08:20:31 +02:00
Greg Landrum	8c70417690	Fixes #88	2013-08-21 20:45:54 +02:00
Greg Landrum	46bfbba903	make sure to convert atoms from rxn files into queries; ... add reaction depiction; add ChemicalReactionToRxnBlock(); This stuff needs more testing and so far has only been built on linux.	2010-06-17 05:57:18 +00:00
Greg Landrum	a09fd9f63a	cleanup work on file parsers code; add v3K rxn support	2010-06-03 06:59:48 +00:00
Greg Landrum	b1aac14542	progress towards fixing and testing issue 1934052	2008-04-24 05:41:03 +00:00
Greg Landrum	38e5d9d030	fix stupid typo in the copyright ... add test for sf.net bug 1804420	2007-09-29 06:34:30 +00:00
Greg Landrum	80c76c59ac	merge in chemical reactions branch (r173:183)	2007-02-23 18:05:50 +00:00