rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

a bit of test cleanup

2015-01-30 04:20:42 +01:00

ChemTransforms

Fixes #430

2015-02-04 13:45:47 +01:00

Depictor

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

Descriptors

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

DistGeomHelpers

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

FileParsers

cleanup a mistake

2015-02-21 14:51:03 +01:00

Fingerprints

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

FMCS

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

ForceFieldHelpers

- Fixed two trivial bugs that went unnoticed so far because that

2015-01-29 13:35:58 +00:00

FragCatalog

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

MolChemicalFeatures

initial set of changes introducing python3 support

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

MolDraw2D

Initial pass at highlighting atom regions. Currently does a rectangle behind the atoms.

2015-03-01 11:18:51 +01:00

MolDrawing

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

MolTransforms

initial set of changes introducing python3 support

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

PartialCharges

- fixed tests failing on Windows when retrieving sources through the

2015-02-22 21:49:40 +00:00

ShapeHelpers

initial set of changes introducing python3 support

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

SLNParse

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

SmilesParse

optimize GetBondSmiles()

2015-02-02 22:56:14 +01:00

Subgraphs

code cleanup: removing compiler warnings

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

Substruct

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

test_data

Fixes #298

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

testExecs

initial import

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

Wrap

- fixed tests failing on Windows when retrieving sources through the

2015-02-22 21:49:40 +00:00

AddHs.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

Aromaticity.cpp

Fixes #432

2015-02-21 08:15:58 +01:00

Atom.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

Atom.h

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

Canon.h

Fixes #298

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

Chirality.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

Chirality.h

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

CMakeLists.txt

this now builds as part of the base RDKit

2015-01-05 19:02:51 +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

Increase limit for smallest ring size

2015-02-04 16:40:26 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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 #432

2015-02-21 08:15:58 +01:00

MolPickler.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

ROMol.h

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

test1.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

testPickler.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

UnitTestQueryMol.py

python3 portability fixes for pandas and the ipython notebook

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