9 Commits

Author	SHA1	Message	Date
Brian Kelley	a779d5bcfd	Add test for addDummyAtoms==false flag	2016-02-27 13:26:35 -05:00
Brian Kelley	8c2aca2dcd	Exposes reduceProductToSideChains to Java	2016-02-27 09:53:56 -05:00
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	3d6d1e6bb8	add a leak test for the reaction swig wrapper; it is disabled by default	2014-05-03 07:55:39 +02:00
Greg Landrum	296bbfb65b	Fixes #228	2014-03-05 05:48:17 +01:00
Greg Landrum	1b26ee2f87	at this point all tests pass	2012-04-21 06:01:14 +00:00
Greg Landrum	5e49aacd06	fix and test issue 3434271	2011-11-07 05:08:35 +00:00
Greg Landrum	800a4c2149	additional functionality required by the knime nodes	2011-04-12 10:07:52 +00:00
Greg Landrum	c7ef21088b	add initial version of new swig wrappers	2011-04-07 05:22:00 +00:00