rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

Add python3 support to master

2014-07-21 05:51:37 +02:00

ChemTransforms

fix a couple typos

2014-07-07 15:57:27 +02:00

Depictor

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

Descriptors

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

DistGeomHelpers

another python3 test failure fixed

2014-06-24 05:14:52 +02:00

FileParsers

Fixes #290

2014-07-12 08:20:31 +02:00

Fingerprints

code cleanup: removing compiler warnings

2014-05-08 06:06:07 +02:00

ForceFieldHelpers

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

FragCatalog

more pickle cleanups

2014-06-20 06:59:11 +02:00

libs

initial import

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

MolAlign

variable rename

2014-08-06 03:25:08 +02:00

MolCatalog

more pickle cleanups

2014-06-20 06:59:11 +02:00

MolChemicalFeatures

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

MolDrawing

Add missing include for RDDepict::compute2DCoords

2014-07-23 13:36:09 +01:00

MolTransforms

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

PartialCharges

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

ShapeHelpers

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

SLNParse

allow completely disabling the use of flex and bison

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

SmilesParse

Fixes #298

2014-07-23 05:31:16 +02:00

Subgraphs

code cleanup: removing compiler warnings

2014-05-08 06:06:07 +02:00

Substruct

switch to using references to smart pointers for the Match functions;

2014-05-10 06:21:27 +02:00

test_data

Fixes #298

2014-07-23 05:31:16 +02:00

testExecs

initial import

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

Wrap

Revert #include ordering in SmilesMolSupplier.cpp

2014-07-21 17:02:26 +01:00

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

switch to using references to smart pointers for the Match functions;

2014-05-10 06:21:27 +02:00

Atom.h

Fixes #304

2014-08-07 07:30:29 +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

Fixes #298

2014-07-23 05:31:16 +02:00

Canon.h

Fixes #298

2014-07-23 05:31:16 +02:00

Chirality.cpp

code cleanup: removing compiler warnings

2014-05-08 06:06:07 +02:00

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

code cleanup: removing compiler warnings

2014-05-08 06:06:07 +02:00

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

code cleanup: removing compiler warnings

2014-05-08 06:06:07 +02:00

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

Fixes #304

2014-08-07 07:30:29 +02:00

MolPickler.cpp

fix a profoundly stupid mistake from an earlier commit

2014-05-10 07:43:30 +02:00

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

switch to using references to smart pointers for the Match functions;

2014-05-10 06:21:27 +02:00

QueryAtom.h

switch to using references to smart pointers for the Match functions;

2014-05-10 06:21:27 +02:00

QueryBond.cpp

introduce QueryBond::QueryMatch, as with QueryAtoms;

2014-05-07 05:29:25 +02:00

QueryBond.h

introduce QueryBond::QueryMatch, as with QueryAtoms;

2014-05-07 05:29:25 +02:00

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

clean up some leaks in one of the tests

2014-06-23 21:14:54 +02:00

RankAtoms.cpp

code cleanup: removing compiler warnings

2014-05-08 06:06:07 +02:00

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