rdkit

Basement/FeatTrees

update copyright statements

2010-09-26 17:04:37 +00:00

ChemReactions

Fixes #249

2014-04-16 08:58:03 +02:00

ChemTransforms

Fixes #171

2013-12-06 06:54:31 +01:00

Depictor

remove more clang warnings

2013-12-02 05:24:10 +01:00

Descriptors

Fixes #251

2014-04-21 06:28:39 +02:00

DistGeomHelpers

add thread libs to a couple of tests

2014-01-25 05:58:51 +00:00

FileParsers

support white and black lists for getMolFragsWithQuery

2014-03-25 08:18:30 -04:00

Fingerprints

Fixes #251

2014-04-21 06:28:39 +02:00

ForceFieldHelpers

- removed a few spurious, though non harmful, "const" keywords from

2014-04-15 22:13:54 +01:00

FragCatalog

Fixes #204

2014-02-05 06:38:05 +01:00

libs

initial import

2006-05-06 22:20:08 +00:00

MolAlign

- removed a few spurious, though non harmful, "const" keywords from

2014-04-15 22:13:54 +01:00

MolCatalog

more on #204

2014-02-06 06:43:28 +01:00

MolChemicalFeatures

Fixes #252

2014-04-25 07:21:10 +02:00

MolDrawing

more drawing updates

2013-03-22 04:01:54 +00:00

MolTransforms

remove more clang warnings

2013-12-02 04:46:46 +01:00

PartialCharges

fix github-20

2013-04-20 05:59:18 +00:00

ShapeHelpers

fix typos

2013-12-20 05:30:04 +01:00

SLNParse

allow completely disabling the use of flex and bison

2014-03-12 04:57:18 +01:00

SmilesParse

allow completely disabling the use of flex and bison

2014-03-12 04:57:18 +01:00

Subgraphs

Fixes #103

2013-10-18 05:41:02 +02:00

Substruct

Fixes #153

2013-11-15 06:47:18 +01:00

test_data

Fixes #72

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

testExecs

initial import

2006-05-06 22:20:08 +00:00

Wrap

support white and black lists for getMolFragsWithQuery

2014-03-25 08:18:30 -04:00

AddHs.cpp

Fixes #190

2014-03-01 06:37:33 +01:00

Aromaticity.cpp

stop messing up aromaticity and hybridization;

2013-11-30 08:07:09 +01:00

Atom.cpp

more on #204

2014-02-06 06:43:28 +01:00

Atom.h

initial python wrapper support (no tests yet)

2013-08-22 05:57:18 +02:00

atomic_data.cpp

Fixes #164

2013-12-31 08:27:09 +01:00

atomic_data.h

get this building with MSVC++

2012-04-25 03:11:07 +00:00

AtomIterators.cpp

more on #204

2014-02-06 06:43:28 +01:00

AtomIterators.h

add MatchingAtomIterator to C++

2013-12-16 05:24:19 +01:00

Bond.cpp

merge with trunk

2014-02-09 05:00:18 +01:00

Bond.h

initial pass at ZBO support.

2013-11-30 06:58:03 +01:00

BondIterators.cpp

update copyright statements

2010-09-26 17:04:37 +00:00

BondIterators.h

update copyright statements

2010-09-26 17:04:37 +00:00

bulktest.cpp

update copyright statements

2010-09-26 17:04:37 +00:00

Canon.cpp

merge with trunk

2014-02-09 05:00:18 +01:00

Canon.h

merge with trunk

2014-02-09 05:00:18 +01:00

Chirality.cpp

Fixes #210

2014-02-03 05:25:27 +01:00

Chirality.h

update copyright statements

2010-09-26 17:04:37 +00:00

CMakeLists.txt

Fixes #153

2013-11-15 06:48:20 +01:00

Conformer.cpp

update copyright statements

2010-09-26 17:04:37 +00:00

Conformer.h

add MolOps::renumberAtoms()

2013-10-27 14:19:28 +01:00

ConjugHybrid.cpp

stop messing up aromaticity and hybridization;

2013-11-30 08:07:09 +01:00

cptest.cpp

another checkpoint; this seems to be working for the lipinksi and crippen descriptors

2012-02-25 05:38:09 +00:00

FindRings.cpp

merge with trunk

2014-02-09 05:00:18 +01:00

GraphMol.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

GraphMol.h

update copyright statements

2010-09-26 17:04:37 +00:00

itertest.cpp

Progress towards #181

2013-12-14 15:45:45 +01:00

Kekulize.cpp

Fixes #141

2013-10-29 05:57:10 +01:00

Matrices.cpp

add MolOps::get3DDistanceMat()

2013-12-01 07:57:20 +01:00

MolDiscriminators.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

MolOps.cpp

support white and black lists for getMolFragsWithQuery

2014-03-25 08:18:30 -04:00

MolOps.h

support white and black lists for getMolFragsWithQuery

2014-03-25 08:18:30 -04:00

molopstest.cpp

support white and black lists for getMolFragsWithQuery

2014-03-25 08:18:30 -04:00

MolPickler.cpp

Fixes #149

2014-01-01 09:24:06 +01:00

MolPickler.h

changes suggested by Roger S:

2013-10-08 05:49:54 +02:00

MonomerInfo.h

PDB reader/writer fixes;

2013-10-25 05:02:09 +02:00

PeriodicTable.cpp

start to take a swing at the locale problem; this still needs testing on non-linux

2012-12-12 03:24:54 +00:00

PeriodicTable.h

remove some compiler warnings; patch from Roger S

2012-12-08 03:48:41 +00:00

QueryAtom.cpp

more on #204

2014-02-06 06:43:28 +01:00

QueryAtom.h

rename makeAtomNumEqualsQuery() to makeAtomNumQuery()

2013-12-14 09:14:57 +01:00

QueryBond.cpp

more on #204

2014-02-06 06:43:28 +01:00

QueryBond.h

update copyright statements

2010-09-26 17:04:37 +00:00

QueryOps.cpp

move towards more flexible queries

2013-12-14 09:59:12 +01:00

QueryOps.h

move towards more flexible queries

2013-12-14 09:59:12 +01:00

querytest.cpp

Fixes #165

2013-12-31 07:52:08 +01:00

RankAtoms.cpp

remove more clang warnings

2013-12-02 04:46:46 +01:00

RankAtoms.h

more cleanups of this stuff

2014-01-01 17:35:35 +01:00

RDKitBase.h

update copyright statements

2010-09-26 17:04:37 +00:00

RDKitQueries.h

update copyright statements

2010-09-26 17:04:37 +00:00

regress.txt

initial import

2006-05-06 22:20:08 +00:00

Renumber.cpp

add MolOps::renumberAtoms()

2013-10-27 14:19:28 +01:00

RingInfo.cpp

remove more extraneous preconditions

2013-12-02 04:15:43 +01:00

RingInfo.h

update copyright statements

2010-09-26 17:04:37 +00:00

Rings.h

more changes connected to sf.net issue 249

2012-09-16 05:40:17 +00:00

ROMol.cpp

minor optimization

2014-02-08 04:32:02 +01:00

ROMol.h

more on #204

2014-02-06 06:43:28 +01:00

RWMol.cpp

ongoing optimization work

2014-02-05 04:22:59 +01:00

RWMol.h

Fixes #175

2013-12-07 08:26:58 +01:00

SanitException.h

update copyright statements

2010-09-26 17:04:37 +00:00

sanitTest.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

test1.cpp

Fixes #176

2013-12-07 03:18:40 +01:00

test_list.py

get the new lapack-free version working on windows

2009-10-31 05:24:15 +00:00

testCanon.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

testChirality.cpp

Fixes #210

2014-02-03 05:25:27 +01:00

testPickler.cpp

Fixes #149

2014-01-01 09:24:06 +01:00

UnitTestQueryMol.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00