3 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	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	fbf3e51f07	add ability to write reactions as SMARTS; RXN files still need to be done	2010-06-07 04:26:19 +00:00