rdkit

Basement/FeatTrees

update copyright statements

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

ChemReactions

support _protected flags in reactions

2012-12-01 06:26:50 +00:00

ChemTransforms

optimizations for molecule construction

2012-08-27 04:52:27 +00:00

Depictor

fix some depictor cases; make testing a bit smarter

2012-07-02 09:47:45 +00:00

Descriptors

add the kappa descriptors

2012-10-28 17:00:29 +00:00

DistGeomHelpers

update build system to work with boost v1.51

2012-10-26 03:48:04 +00:00

FileParsers

fix and test sf.net issue 269

2012-11-23 06:52:30 +00:00

Fingerprints

update build system to work with boost v1.51

2012-10-26 03:48:04 +00:00

ForceFieldHelpers

fix and test sf.net issue 254

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

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

move c++ drawing code from Demo to GraphMol

2012-12-03 04:40:33 +00:00

MolTransforms

remove exe property from source files

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

PartialCharges

fix and test sf.net issue 254

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

ShapeHelpers

remove the bjam-based build system

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

SLNParse

update the flex files; get the swig wrappers building on the mac

2012-10-08 12:08:24 +00:00

SmilesParse

fix and test issue 264

2012-11-17 06:49:38 +00:00

Subgraphs

more work on sf.net issue 250

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

Substruct

update build system to work with boost v1.51

2012-10-26 03:48:04 +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

add ClearProp() method to atoms and bonds; modify Mol.ClearProp() so that it no longer raises an exception when the property is not there

2012-12-01 06:28:00 +00:00

AddHs.cpp

tests passing except reactions

2012-04-21 04:40:55 +00:00

Aromaticity.cpp

more changes connected to sf.net issue 249

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

Atom.cpp

patch from Roger Sayle to improve valence handling of

2012-10-10 10:14:42 +00:00

Atom.h

patch from Roger Sayle to clean up some compiler warnings

2012-10-18 17:52:27 +00:00

atomic_data.cpp

fix and test sf.net issue 267;

2012-11-21 04:05:37 +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

patch from Roger Sayle to clean up some compiler warnings

2012-10-18 17:52:27 +00:00

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

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

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

Canon.h

initial version of MolFragmentToSmiles

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

Chirality.cpp

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

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

Chirality.h

update copyright statements

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

CMakeLists.txt

update build system to work with boost v1.51

2012-10-26 03:48:04 +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

fix and test issue 266

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

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 and test issue 3525076

2012-05-10 05:35:20 +00:00

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

minor mod to make life easier on the csharp wrapper

2012-10-28 17:00:19 +00:00

molopstest.cpp

fix and test issue 266

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

MolPickler.cpp

tests passing except reactions

2012-04-21 04:40:55 +00:00

MolPickler.h

update copyright statements

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

PeriodicTable.cpp

get this building with MSVC++

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

PeriodicTable.h

fix and test sf.net issue 269

2012-11-23 06:52:30 +00:00

QueryAtom.cpp

remove exe property from source files

2011-01-13 04:22:56 +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

tests passing except reactions

2012-04-21 04:40:55 +00:00

QueryOps.h

an attempt to make handling of recursive SMARTS threadsafe.

2012-09-29 09:01:43 +00:00

querytest.cpp

clean up some compiler warnings

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

RankAtoms.cpp

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

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

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

fix and test issue 256;

2012-10-08 03:18:05 +00:00

ROMol.h

fix and test issue 256;

2012-10-08 03:18:05 +00:00

RWMol.cpp

fix and test for issue 264

2012-11-12 14:54:18 +00:00

RWMol.h

docstring cleanup

2012-01-07 15:10:42 +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

fix and test sf.net issue 269

2012-11-23 06:52:30 +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

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

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

testPickler.cpp

tests passing except reactions

2012-04-21 04:40:55 +00:00

UnitTestQueryMol.py

now all tests pass here as well

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