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rdkit/Code/JavaWrappers
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Greg Landrum cb710340a1 Support ETKDG from within the SWIG wrappers (#1010) 
* add test files

* add seed to the mol name so that it is obvious

* add support (and tests) for ETKDG to Java
2016-08-08 11:08:55 +02:00
..
csharp_wrapper
add Int_List to SWIG wrappers
2015-10-12 07:34:57 +02:00
gmwrapper
Support ETKDG from within the SWIG wrappers (#1010)
2016-08-08 11:08:55 +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
Adds RDAny (smaller generic holder) Updates all used dictionaries (#896)
2016-05-29 17:04:21 +01:00
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
expose FPS functions to java; add tests for that (#897)
2016-05-02 14:39:48 -04:00
Bond_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Bond.i
Adds RDAny (smaller generic holder) Updates all used dictionaries (#896)
2016-05-29 17:04:21 +01:00
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
boost_tuple.i
initial support for an explicit MolDraw2DSVG object; bring the csharp wrappers somewhat up-to-date
2015-02-04 07:16:30 +01:00
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 newobject declarations
2016-02-27 13:16:53 -05:00
ChemTransforms.i
do not include fragmentOnSomeBonds() in the SWIG wrappers
2014-07-03 05:05:12 +02:00
CMakeLists.txt
Java wrappers for Trajectory/Snapshot objects (#977)
2016-07-20 22:51:01 -04:00
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
Support ETKDG from within the SWIG wrappers (#1010)
2016-08-08 11:08:55 +02:00
DiversityPick.h
add the useCache option to the java wrappers;
2016-02-26 08:07:03 +01:00
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
FilterCatalog_doc.i
Updated docs
2015-09-10 11:34:41 -04:00
FilterCatalog.i
Use class based Deserialize method
2015-09-10 08:18:24 -04:00
FilterCatalogParams_doc.i
Updated docs
2015-09-10 11:34:41 -04:00
FilterCatalogs_doc.i
Updated docs
2015-09-10 11:34:41 -04:00
Fingerprints.i
plug a fingerprint core leak in the SWIG wrappers
2013-03-29 17:17:08 +00:00
FMCS.i
changes to the SWIG wrappers to get them working on windows
2015-04-15 05:32:06 +01:00
ForceField.i
patch a leak
2013-12-06 03:39:00 +01:00
GenericRDKitException.h
first pass, using google style
2015-11-14 14:58:11 +01:00
Inchi.i
add svn props
2011-07-01 04:43:39 +00:00
make_templates.py
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
MolDraw2D.i
support supplying highlight radii
2015-03-04 07:21:03 +01:00
MolOps.i
sync with trunk
2012-06-29 03:41:00 +00:00
MolSupplier.i
fix SWIG wrappers for the resonance mol suppliers
2015-11-04 05:29:50 +01:00
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
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
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
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 23:06:50 +01:00
RDProps.i
Adds RDAny (smaller generic holder) Updates all used dictionaries (#896)
2016-05-29 17:04:21 +01:00
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
Adds RDAny (smaller generic holder) Updates all used dictionaries (#896)
2016-05-29 17:04:21 +01:00
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
Trajectory.i
Java wrappers for Trajectory/Snapshot objects (#977)
2016-07-20 22:51:01 -04:00
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