Greg Landrum 326fdc0463 Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014

2014-08-21 05:08:56 +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

get these building again

2014-07-29 04:47:25 +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