rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

Fixes #88

2013-08-21 20:45:54 +02:00

ChemTransforms

small cleanups

2013-11-07 10:57:18 +01:00

Depictor

add in-place form of addHs()

2013-10-04 07:58:53 +02:00

Descriptors

sync with master

2013-11-12 04:32:03 +01:00

DistGeomHelpers

add in-place form of addHs()

2013-10-04 07:58:53 +02:00

FileParsers

sync with master

2013-11-12 04:32:03 +01:00

Fingerprints

Fixes #151

2013-11-10 06:50:10 +01:00

ForceFieldHelpers

Merge branch 'master' into PDB_29September2013

2013-10-08 05:51:57 +02:00

FragCatalog

turn off debug printing

2012-07-02 04:01:27 +00:00

libs

initial import

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

MolAlign

help older versions of g++ compile this

2013-10-17 03:56:49 +02:00

MolCatalog

remove exe property from source files

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

MolChemicalFeatures

The only relevant changes to implement Marcus Martin corrections

2013-09-24 11:29:33 +02:00

MolDrawing

more drawing updates

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

MolTransforms

some cleanup

2013-10-16 03:40:34 +02:00

PartialCharges

fix github-20

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

ReducedGraphs

further progress

2013-07-21 09:53:03 -04:00

ShapeHelpers

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

SLNParse

sync with master

2013-11-12 04:32:03 +01:00

SmilesParse

sync with master

2013-11-12 04:32:03 +01:00

Subgraphs

Fixes #103

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

Substruct

comment out the new substruct atom-match caching code; it does not seem to actually make things faster

2013-04-27 03:04:12 +00:00

test_data

Fixes #72

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

testExecs

initial import

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

Wrap

add bondTypes and associated tests for FragmentOnBonds()

2013-11-02 07:54:10 +01:00

AddHs.cpp

add in-place form of mergeQueryHs()

2013-10-04 08:56:38 +02:00

Aromaticity.cpp

passing all tests

2013-11-12 07:21:34 +01:00

Atom.cpp

passing all tests

2013-11-12 07:21:34 +01:00

Atom.h

initial python wrapper support (no tests yet)

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

atomic_data.cpp

fix a problem with Sn

2013-08-06 15:44:45 +02:00

atomic_data.h

get this building with MSVC++

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

AtomIterators.cpp

update copyright statements

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

AtomIterators.h

update copyright statements

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

Bond.cpp

update copyright statements

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

Bond.h

add return vals for getProps on ROMol, Atom, and Bond;

2013-07-20 06:07:19 -04:00

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

start using the alternate getProp form

2013-07-20 07:26:06 -04:00

Canon.h

initial version of MolFragmentToSmiles

2012-05-19 03:50:31 +00:00

Chirality.cpp

Fixes #90

2013-08-23 12:58:41 +02:00

Chirality.h

update copyright statements

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

CMakeLists.txt

sync with master

2013-11-12 04:32:03 +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

fix and test sf.net issue 254

2012-09-23 10:13:46 +00:00

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

start using the alternate getProp form

2013-07-20 07:26:06 -04:00

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

remove exe property from source files

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

Kekulize.cpp

Fixes #141

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

Matrices.cpp

initial version of MolFragmentToSmiles

2012-05-19 03:50:31 +00:00

MolDiscriminators.cpp

remove exe property from source files

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

MolOps.cpp

Fixes #116

2013-10-06 07:49:54 +02:00

MolOps.h

sync with master

2013-11-12 04:32:03 +01:00

molopstest.cpp

passing all tests

2013-11-12 07:21:34 +01:00

MolPickler.cpp

changes suggested by Roger S:

2013-10-08 05:49:54 +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

fix and test GitHub issue 15

2013-03-28 12:51:05 +00:00

QueryAtom.h

cleanup

2012-03-22 04:17:47 +00:00

QueryBond.cpp

remove exe property from source files

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

QueryBond.h

update copyright statements

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

QueryOps.cpp

Fixes #60

2013-07-04 06:47:03 +02:00

QueryOps.h

Fixes #60

2013-07-04 06:47:03 +02:00

querytest.cpp

clean up some compiler warnings

2011-12-31 15:58:57 +00:00

RankAtoms.cpp

Fixes #45

2013-06-08 06:01:54 +02:00

RankAtoms.h

more canonicalization improvements

2012-06-11 03:21:30 +00:00

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

fix and test Issue3549146

2012-07-26 14:34:35 +00:00

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 return vals for getProps on ROMol, Atom, and Bond;

2013-07-20 06:07:19 -04:00

ROMol.h

add return vals for getProps on ROMol, Atom, and Bond;

2013-07-20 06:07:19 -04:00

RWMol.cpp

fix an ugly bit in RWMol::removeAtom

2013-07-15 17:14:37 +02:00

RWMol.h

add RWMol.clear()

2013-05-01 07:51:03 +00:00

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

rename AtomPeptideMonomerInfo->AtomPDBMonomerInfo;

2013-08-20 17:07:37 +02:00

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

sync with master

2013-11-12 04:32:03 +01:00

testPickler.cpp

rename AtomPeptideMonomerInfo->AtomPDBMonomerInfo;

2013-08-20 17:07:37 +02:00

UnitTestQueryMol.py

now all tests pass here as well

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