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

..

AlignTests.java

Finish #173

2013-12-06 03:43:13 +01:00

AromaticTests.java

Fixes #72

2013-08-25 06:36:10 +02:00

AtomPairsTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

AvalonLibTests.java

add another test

2012-12-14 07:55:01 +00:00

BasicMolecule2Tests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

BasicMoleculeTests.java

another test

2012-02-26 10:17:07 +00:00

ChemAtomTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ChemBondTests.java

add test for bond iterators

2014-05-22 10:32:46 +02:00

ChemReactionTests.java

ChemReactions: Extented functionality of chemical reactions

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

ChemSmartsTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ChemTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ChemTransformsTests.java

add chem transforms test

2013-04-17 03:52:26 +00:00

Chemv2Tests.java

fix and test issue 3525000

2012-05-09 13:13:46 +00:00

ConformerTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

DescriptorTests.java

small changes in java wrappers

2013-10-23 08:09:18 +02:00

DistanceGeometryTests.java

mmff into SWIG wrapper. first tests

2013-10-12 16:24:18 +02:00

ErrorHandlingTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

FingerprintsTests.java

add Java wrapper support for MACCS keys

2013-02-09 16:55:59 +00:00

ForceFieldsTests.java

mmff into SWIG wrapper. first tests

2013-10-12 16:24:18 +02:00

GraphMolTest.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

GraphMolTestSuite.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

HManipulationsTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

InchiTests.java

initial addition of avalontoolkit support

2011-12-23 06:17:39 +00:00

LipinskiTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

MemoryTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

PDBTests.java

first java wrappers of pdb stuff

2013-10-11 18:06:09 +02:00

PicklingTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

SmilesCreationTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

SmilesDetailsTests.java

refactoring the SMILES parser to make it more efficient

2012-08-28 04:01:49 +00:00

SmilesTests.java

add support for replacements in smiles and smarts.

2011-07-07 05:45:31 +00:00

SuppliersTests.java

Fixes #270

2014-05-24 06:16:52 +02:00

WrapperTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00