Schneider
8aac978f1b
ChemReactions: Extented functionality of chemical reactions
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- 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
ddc66b90a9
initial verison of allowing rxns to be built from smiles
2014-04-11 04:41:48 +02:00
Greg Landrum
254cb7a405
Fixes #233
2014-03-14 18:40:10 +01:00
Greg Landrum
8db139da5e
steps towards #222
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at least now agents no longer generate parse errors
2014-02-23 09:55:30 +01:00
Greg Landrum
5904be011d
update reaction stereochem handling (needs more work)
2013-04-06 06:39:22 +00:00
Greg Landrum
213e161b0c
remove some warnings from clang.
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At this point the only warnings are connected to the RNG parameterization in Fingerprints.cpp
2013-03-29 17:22:28 +00:00
Greg Landrum
60956a59b3
get component level SMARTS grouping working in reaction smarts;
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this probably needs some more work
2012-10-10 10:17:52 +00:00
Greg Landrum
faab610321
add string replacements to smiles and smarts parsers
2011-05-22 10:45:14 +00:00
Greg Landrum
18a8be8538
add isMoleculeReactantOfReaction() and isMoleculeProductOfReaction() convenience functions
2010-08-21 00:16:02 +00:00
Greg Landrum
527a3ccc6a
handle dots in reactions correctly; this needs a bug entered against it.
2009-03-17 16:40:22 +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
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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
