rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

update reaction stereochem handling (needs more work)

2013-04-06 06:39:22 +00:00

ChemTransforms

do not include _static versions for test links. This breaks on windows

2013-03-22 05:18:35 +00:00

Depictor

makefile update

2013-03-14 06:23:40 +00:00

Descriptors

c++ implementation of USR descriptor added

2013-08-20 17:33:28 +02:00

DistGeomHelpers

Fixes #55

2013-07-02 05:23:56 +02:00

FileParsers

Merge pull request #74 from rdkit/DictImprovements_15July2013

2013-07-29 20:53:23 -07:00

Fingerprints

githut 25 tests

2013-05-01 03:43:53 +00:00

ForceFieldHelpers

Fixes: #61

2013-07-04 18:00:09 +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

remove the bjam-based build system

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

MolCatalog

remove exe property from source files

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

MolChemicalFeatures

add (optional) ids to ChemicalFeatures; contributed by JP Ebejer

2012-04-21 03:41:53 +00:00

MolDrawing

more drawing updates

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

MolTransforms

remove exe property from source files

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

PartialCharges

fix github-20

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

ShapeHelpers

remove the bjam-based build system

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

SLNParse

use ADD_FLEX_BISON_DEPENDENCY only when both bison and flex are available.

2013-06-08 19:41:41 +02:00

SmilesParse

update flex output

2013-07-09 12:32:54 +02:00

Subgraphs

more work on sf.net issue 250

2012-09-13 04:40:28 +00:00

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

fix and test issue 266

2012-11-17 07:39:39 +00:00

testExecs

initial import

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

Wrap

docstring fix

2013-07-10 08:14:03 +02:00

AddHs.cpp

start using the alternate getProp form

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

Aromaticity.cpp

more changes connected to sf.net issue 249

2012-09-16 05:40:17 +00:00

Atom.cpp

start using the alternate getProp form

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

Atom.h

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

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

atomic_data.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

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

start using the alternate getProp form

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

Chirality.h

update copyright statements

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

CMakeLists.txt

add missing headers for "make install"

2013-02-05 04:57:59 +00:00

Conformer.cpp

update copyright statements

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

Conformer.h

update copyright statements

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

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

Fix #65

2013-07-09 14:54:32 +02:00

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

further refinements

2012-02-26 08:47:14 +00:00

MolOps.h

Fixes #45

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

molopstest.cpp

Fix #65

2013-07-09 14:54:32 +02:00

MolPickler.cpp

start using the alternate getProp form

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

MolPickler.h

fix and test issue 285

2013-02-01 04:12:41 +00:00

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

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

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

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

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

I *think* that this fixes sf.net issue 40:

2012-11-02 06:33:11 +00:00

testPickler.cpp

fix and test issue 285

2013-02-01 04:12:41 +00:00

UnitTestQueryMol.py

now all tests pass here as well

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