Nadine Schneider 0b8b6a3690 Some performance fixes for the new canonicalization ...

- handling molecules/proteins with multiple fragments
- add criteria for using special symmetry invariant

2015-04-15 18:42:29 +02:00

..

testData

Bugfix in the chirality handling of chemical reactions

2015-01-09 10:34:28 +01:00

Wrap

Fix for canonicalization of chem reactions

2015-04-10 09:47:16 +02:00

CMakeLists.txt

get the windows build working again

2014-09-30 04:20:27 +01:00

DaylightParser.cpp

merge master

2015-01-16 05:49:11 +01:00

license.txt

fix stupid typo in the copyright

2007-09-29 06:34:30 +00:00

MDLParser.cpp

Bugfix in the chirality handling of chemical reactions

2015-01-09 10:34:28 +01:00

MoleculeParser.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

Reaction.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

Reaction.h

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

ReactionDepict.cpp

improve depiction quality by (optionally) doing a bit of chemistry perception

2010-06-23 04:07:23 +00:00

ReactionFingerprints.cpp

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

ReactionFingerprints.h

Fix defaults in ReactionFp parameter struct

2014-08-26 16:48:19 +02:00

ReactionParser.h

Chemical reactions: allow canonical order in reaction smiles

2015-04-10 09:47:15 +02:00

ReactionPickler.cpp

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

ReactionPickler.h

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

ReactionRunner.cpp

remove Atom::setMass()

2015-03-22 17:57:04 +01:00

ReactionRunner.h

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

ReactionUtils.cpp

merge master

2015-01-16 05:49:11 +01:00

ReactionUtils.h

Bugfix in the chirality handling of chemical reactions

2015-01-09 10:34:28 +01:00

ReactionWriter.cpp

Chemical reactions: allow canonical order in reaction smiles

2015-04-10 09:47:15 +02:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

testReaction.cpp

Some performance fixes for the new canonicalization

2015-04-15 18:42:29 +02:00

testReactionFingerprints.cpp

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00