rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

ChemReactions: Bugfix/Memleak-fix in runReactants

2014-12-02 14:43:27 +01:00

ChemTransforms

did not have the version for breakSomeBonds() quite right

2014-11-22 10:42:17 +01:00

Depictor

changes to better support numpy 1.9;

2015-01-06 08:24:11 +01:00

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

Introduce UpdatePropertyCache to MolWriter

2014-12-19 13:59:56 +01:00

Fingerprints

Fixes #352

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

FMCS

add a test of running FMCS multi-threaded mode

2014-12-17 06:18:37 +01:00

ForceFieldHelpers

add missed include file

2014-11-17 08:27:05 +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

change the way mols are copied in a MolAlign test in order

2014-12-01 04:23:02 +01:00

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

also part of #163

2014-12-19 13:58:37 +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 #389

2014-11-20 03:45:43 +01:00

Subgraphs

code cleanup: removing compiler warnings

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

Substruct

Fixes #409

2015-01-10 07:21:55 +01:00

test_data

Fixes #298

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

testExecs

initial import

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

Wrap

Fixes #409

2015-01-10 07:21:55 +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

fix problem with Atom->needsUpdatePropertyCache() and noImplicit

2014-12-29 08:00:40 +00:00

Atom.h

Add function to test if UpdatePropertyCache is necessary

2014-12-19 13:59:42 +01:00

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

a bit more shrinkage, switch to using boost types

2014-11-11 07:35:30 +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

install missing details.h header file

2014-11-26 23:22:41 +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

details.h

add a forgotten file

2014-11-11 08:35:12 +01:00

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

memtest1.cpp

more property testing

2014-11-02 11:31:06 +01:00

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

Add function to test if UpdatePropertyCache is necessary

2014-12-19 13:59:42 +01:00

ROMol.h

Add function to test if UpdatePropertyCache is necessary

2014-12-19 13:59:42 +01:00

RWMol.cpp

code cleanup: removing compiler warnings

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

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

fix problem with Atom->needsUpdatePropertyCache() and noImplicit

2014-12-29 08:00:40 +00:00

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

some cleanup

2014-12-19 13:49:16 +01:00

testPickler.cpp

Fixes #149

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

UnitTestQueryMol.py

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00