rdkit

csharp_wrapper

mmff into SWIG wrapper. first tests

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

gmwrapper

Fixes #228

2014-03-05 05:48:17 +01:00

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

Fixes #228

2014-03-05 05:48:17 +01:00

ChemTransforms.i

add and test support for BRICS in the cartridge

2013-04-15 15:04:03 +00:00

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

add svn props

2011-07-01 04:43:39 +00:00

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

add svn props

2011-07-01 04:43:39 +00:00

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