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2d8500b407ffdedcc35129e93f5b019290eff003
rdkit/Code/JavaWrappers
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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
..
csharp_wrapper
mmff into SWIG wrapper. first tests
2013-10-12 16:24:18 +02:00
gmwrapper
ChemReactions: Extented functionality of chemical reactions
2014-08-19 13:08:11 +02:00
AddHs.i
add svn props
2011-07-01 04:43:39 +00:00
Atom_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Atom.i
small changes in java wrappers
2013-10-23 08:09:18 +02:00
AtomIterators.i
add svn props
2011-07-01 04:43:39 +00:00
AtomPairs.i
add svn props
2011-07-01 04:43:39 +00:00
AvalonLib.i
initial addition of avalontoolkit support
2011-12-23 06:17:39 +00:00
BitOps.i
add svn props
2011-07-01 04:43:39 +00:00
Bond_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Bond.i
fixes greglandrum/rdkit#32
2013-05-17 05:15:17 +02:00
BondIterators_doc.i
add svn props
2011-07-01 04:43:39 +00:00
BondIterators.i
add svn props
2011-07-01 04:43:39 +00:00
build_docs.sh
add
2011-04-08 02:48:25 +00:00
Canon.i
add svn props
2011-07-01 04:43:39 +00:00
ChemReactions_doc.i
add svn props
2011-07-01 04:43:39 +00:00
ChemReactions.i
add useSmiles support to java wrapper
2014-04-11 08:51:43 +02:00
ChemTransforms.i
do not include fragmentOnSomeBonds() in the SWIG wrappers
2014-07-03 05:05:12 +02:00
CMakeLists.txt
test addition of csharp build to cmake
2012-10-31 06:48:56 +00:00
Conformer_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Conformer.i
add svn props
2011-07-01 04:43:39 +00:00
Descriptors.i
remove USR references from SWIG wrappers
2013-10-08 05:48:40 +02:00
DistGeom.i
add svn props
2011-07-01 04:43:39 +00:00
DiversityPick.h
support seeding the picker
2012-02-05 11:38:31 +00:00
DiversityPick.i
add support for a diversity picker to java wrapper
2011-10-08 12:59:40 +00:00
ErrorGenerator.i
add svn props
2011-07-01 04:43:39 +00:00
ExplicitBitVect_doc.i
add svn props
2011-07-01 04:43:39 +00:00
ExplicitBitVect.i
get the swig wrappers building. this required disabling the bitsSet version of the ctor for ExplicitBitVect
2014-04-12 07:12:09 +02:00
extend_std_vector.i
stop including our own std_vector.i, instead just extend the one provided with swig; duplicate the std_list file into the csharp wrapper in case it ends up needing to be different
2012-11-21 16:11:16 +00:00
Fingerprints.i
plug a fingerprint core leak in the SWIG wrappers
2013-03-29 17:17:08 +00:00
ForceField.i
patch a leak
2013-12-06 03:39:00 +01:00
GenericRDKitException.h
missed some files on the commit
2011-04-08 02:46:35 +00:00
Inchi.i
add svn props
2011-07-01 04:43:39 +00:00
Lipinski.java
Added a stricter definition of rotatable bonds as a new function in the CPP, Python, Java and DB cartridges
2014-01-29 11:43:33 +00:00
make_templates.py
add initial version of new swig wrappers
2011-04-07 05:22:00 +00:00
MolOps.i
sync with trunk
2012-06-29 03:41:00 +00:00
MolSupplier.i
Fixes #270
2014-05-24 06:16:52 +02:00
MolTransforms.i
add svn props
2011-07-01 04:43:39 +00:00
MolWriters.i
add svn props
2011-07-01 04:43:39 +00:00
MonomerInfo.i
first java wrappers of pdb stuff
2013-10-11 18:06:09 +02:00
MorganFingerprints.i
add svn props
2011-07-01 04:43:39 +00:00
parse_doxy_html.py
add initial version of new swig wrappers
2011-04-07 05:22:00 +00:00
PeriodicTable_doc.i
add svn props
2011-07-01 04:43:39 +00:00
PeriodicTable.i
add svn props
2011-07-01 04:43:39 +00:00
Point3D_doc.i
add svn props
2011-07-01 04:43:39 +00:00
point.i
add svn props
2011-07-01 04:43:39 +00:00
QueryAtom_doc.i
add svn props
2011-07-01 04:43:39 +00:00
QueryAtom.i
add svn props
2011-07-01 04:43:39 +00:00
QueryBond_doc.i
add svn props
2011-07-01 04:43:39 +00:00
QueryBond.i
add svn props
2011-07-01 04:43:39 +00:00
QueryOps.i
update the flex files; get the swig wrappers building on the mac
2012-10-08 12:08:24 +00:00
RDKFuncs_doc.i
add svn props
2011-07-01 04:43:39 +00:00
RDKitExceptions.i
add svn props
2011-07-01 04:43:39 +00:00
RingInfo_doc.i
add svn props
2011-07-01 04:43:39 +00:00
RingInfo.i
add svn props
2011-07-01 04:43:39 +00:00
Rings.i
add svn props
2011-07-01 04:43:39 +00:00
ROMol_doc.i
add svn props
2011-07-01 04:43:39 +00:00
ROMol.i
remove some defs that were producing useless results anyway
2014-06-29 15:39:29 +02:00
RWMol_doc.i
add svn props
2011-07-01 04:43:39 +00:00
RWMol.i
initial pass at adding pdb support into the swig wrappers
2013-10-11 05:51:01 +02:00
SanitException.i
add svn props
2011-07-01 04:43:39 +00:00
SDMolSupplier_doc.i
add svn props
2011-07-01 04:43:39 +00:00
SmartsWrite.i
add svn props
2011-07-01 04:43:39 +00:00
SmilesMolSupplier_doc.i
add svn props
2011-07-01 04:43:39 +00:00
SmilesParse.i
add support for replacements in smiles and smarts.
2011-07-07 05:45:31 +00:00
SmilesWrite.i
add svn props
2011-07-01 04:43:39 +00:00
SmilesWriter_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Subgraphs.i
add svn props
2011-07-01 04:43:39 +00:00
TDTMolSupplier_doc.i
add svn props
2011-07-01 04:43:39 +00:00
TDTWriter_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Transform2D_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Transform3D_doc.i
add svn props
2011-07-01 04:43:39 +00:00
transforms.i
add svn props
2011-07-01 04:43:39 +00:00
types.i
add svn props
2011-07-01 04:43:39 +00:00