rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

remove some compile warnings

2014-11-03 13:30:00 +01:00

ChemTransforms

fix a couple typos

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

Depictor

remove dependency from numpy's oldnumeric

2014-09-15 23:29:42 +02:00

Descriptors

Fixes #351

2014-10-14 01:20:42 +02:00

DistGeomHelpers

another python3 test failure fixed

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

FileParsers

Fixes #360

2014-10-25 12:13:01 +02:00

Fingerprints

Fixes #352

2014-10-20 05:23:38 +02:00

FMCS

disable building of FMCSTest, which only works on a few systems, and remove a bunch of compiler warnings for when it is built

2014-11-03 13:47:46 +01:00

ForceFieldHelpers

fix MMFF atom-type initialization problem with Hs

2014-08-25 10:15:14 +02:00

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

add test for #378

2014-11-09 11:47:46 +01:00

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

update a couple docstrings

2014-10-26 05:18:32 +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

add Darmstadtium isotope support in honor of the UGM

2014-10-24 13:55:03 +02:00

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

some code cleanup

2014-08-27 22:47:08 +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

update makefile

2014-03-28 17:54:57 -04:00

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

MolOps: Add function to get the number of atoms with a distinct property

2014-08-19 13:01:10 +02:00

MolOps.h

MolOps: Add function to get the number of atoms with a distinct property

2014-08-19 13:01:10 +02:00

molopstest.cpp

Fixes #317

2014-08-25 06:52:45 +02:00

MolPickler.cpp

Fixes #314

2014-08-21 07:29:09 +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

Fixes #314

2014-08-21 07:29:09 +02:00

QueryOps.h

Fixes #314

2014-08-21 07:29:09 +02:00

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

Fixes #317

2014-08-25 06:52:45 +02:00

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