rdkit

Basement/FeatTrees

this is a mass of cleanup stuff; mostly line endings

2008-07-07 13:21:24 +00:00

ChemReactions

sync with trunk

2010-09-10 05:12:41 +00:00

ChemTransforms

merge in a set of changes from Riccardo V. to install .h files as well;

2010-09-04 14:07:22 +00:00

Depictor

sync with trunk

2010-09-10 05:12:41 +00:00

Descriptors

fixes and tests for two isotope-related problems:

2010-09-22 13:26:30 +00:00

DistGeomHelpers

merge in a set of changes from Riccardo V. to install .h files as well;

2010-09-04 14:07:22 +00:00

FileParsers

fixes and tests for two isotope-related problems:

2010-09-22 13:26:30 +00:00

Fingerprints

include ring-membership by default in the morgan fps

2010-09-15 05:59:27 +00:00

ForceFieldHelpers

merge in a set of changes from Riccardo V. to install .h files as well;

2010-09-04 14:07:22 +00:00

FragCatalog

cleanups:

2010-09-08 04:25:57 +00:00

libs

initial import

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

MolAlign

merge in a set of changes from Riccardo V. to install .h files as well;

2010-09-04 14:07:22 +00:00

MolCatalog

cleanups:

2010-09-08 04:25:57 +00:00

MolChemicalFeatures

add GetFeatureDefs() method

2010-06-04 06:00:56 +00:00

MolTransforms

cleanups:

2010-09-08 04:25:57 +00:00

PartialCharges

cleanups:

2010-09-08 04:25:57 +00:00

ShapeHelpers

merge in a set of changes from Riccardo V. to install .h files as well;

2010-09-04 14:07:22 +00:00

SLNParse

merge in a change from the trunk to allow this to build on windows more easily

2010-09-07 18:27:04 +00:00

SmilesParse

cleanups:

2010-09-08 04:25:57 +00:00

Subgraphs

sync with trunk

2010-09-10 05:12:41 +00:00

Substruct

sync with trunk

2010-09-10 05:12:41 +00:00

test_data

chirality support in the fix for issue 2951221

2010-02-14 06:39:51 +00:00

testExecs

initial import

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

Wrap

make assignRadicals visible to client code

2010-09-20 02:09:24 +00:00

AddHs.cpp

cleanups:

2010-09-08 04:25:57 +00:00

Aromaticity.cpp

cleanups:

2010-09-08 04:25:57 +00:00

Atom.cpp

doc updates for writers to indicate that "-" writes to stdout;

2010-09-19 13:13:10 +00:00

Atom.h

doc updates for writers to indicate that "-" writes to stdout;

2010-09-19 13:13:10 +00:00

atomic_data.cpp

cleanups:

2010-09-08 04:25:57 +00:00

atomic_data.h

cleanups:

2010-09-08 04:25:57 +00:00

AtomIterators.cpp

cleanups:

2010-09-08 04:25:57 +00:00

AtomIterators.h

cleanups:

2010-09-08 04:25:57 +00:00

Bond.cpp

cleanups:

2010-09-08 04:25:57 +00:00

Bond.h

doc updates for writers to indicate that "-" writes to stdout;

2010-09-19 13:13:10 +00:00

BondIterators.cpp

cleanups:

2010-09-08 04:25:57 +00:00

BondIterators.h

cleanups:

2010-09-08 04:25:57 +00:00

bulktest.cpp

cleanups:

2010-09-08 04:25:57 +00:00

Canon.cpp

cleanups:

2010-09-08 04:25:57 +00:00

Canon.h

merge the changes from the CanonicalizerRework30Nov branch in.

2008-01-30 14:53:04 +00:00

Chirality.cpp

cleanups:

2010-09-08 04:25:57 +00:00

Chirality.h

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

CMakeLists.txt

removed AtomProps and BondProps

2010-09-10 04:32:20 +00:00

Conformer.cpp

implement and test feature request 1906758 :

2008-03-04 07:06:26 +00:00

Conformer.h

implement and test feature request 1906758 :

2008-03-04 07:06:26 +00:00

ConjugHybrid.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

cptest.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

FindRings.cpp

change the ring-invariant computation scheme:

2010-08-14 06:21:47 +00:00

GraphMol.cpp

initial import

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

GraphMol.h

cleanups:

2010-09-08 04:25:57 +00:00

itertest.cpp

remove a bunch of compiler warnings

2008-05-26 20:05:57 +00:00

Jamfile

remove vflib from Jamfiles

2009-06-29 11:47:38 +00:00

Kekulize.cpp

fix and test sf.net issue2830244

2009-07-31 10:25:31 +00:00

Matrices.cpp

obsolete include removed

2009-08-01 10:33:06 +00:00

MolDiscriminators.cpp

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

MolOps.cpp

primarily minor code cleanups.

2010-05-26 18:27:40 +00:00

MolOps.h

make assignRadicals visible to client code

2010-09-20 02:09:24 +00:00

molopstest.cpp

First pass at the rewrite:

2010-05-31 14:08:11 +00:00

MolPickler.cpp

more extensive testing of pickler

2010-06-17 05:53:37 +00:00

MolPickler.h

cleanups:

2010-09-08 04:25:57 +00:00

PeriodicTable.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

PeriodicTable.h

cleanups:

2010-09-08 04:25:57 +00:00

QueryAtom.cpp

remove vflib from Jamfiles

2009-06-29 11:47:38 +00:00

QueryAtom.h

cleanups:

2010-09-08 04:25:57 +00:00

QueryBond.cpp

remove vflib from Jamfiles

2009-06-29 11:47:38 +00:00

QueryBond.h

cleanups:

2010-09-08 04:25:57 +00:00

QueryOps.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

QueryOps.h

cleanups:

2010-09-08 04:25:57 +00:00

querytest.cpp

test issue2892580

2010-01-14 16:08:21 +00:00

RankAtoms.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

RankAtoms.h

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

RDKitBase.h

cleanups:

2010-09-08 04:25:57 +00:00

RDKitQueries.h

cleanups:

2010-09-08 04:25:57 +00:00

regress.txt

initial import

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

RingInfo.cpp

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

RingInfo.h

(re)organize some of the documentation

2008-07-14 03:53:20 +00:00

Rings.h

not done, this is a backup commit

2008-12-02 07:01:46 +00:00

ROMol.cpp

doc updates for writers to indicate that "-" writes to stdout;

2010-09-19 13:13:10 +00:00

ROMol.h

doc updates for writers to indicate that "-" writes to stdout;

2010-09-19 13:13:10 +00:00

RWMol.cpp

primarily minor code cleanups.

2010-05-26 18:27:40 +00:00

RWMol.h

cleanups:

2010-09-08 04:25:57 +00:00

SanitException.h

cleanups:

2010-09-08 04:25:57 +00:00

sanitTest.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

test1.cpp

doc updates for writers to indicate that "-" writes to stdout;

2010-09-19 13:13:10 +00:00

test_list.py

get the new lapack-free version working on windows

2009-10-31 05:24:15 +00:00

testCanon.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

testChirality.cpp

fix issue 3009836; partial fix for issue 3009911

2010-06-01 17:54:49 +00:00

testPickler.cpp

more extensive testing of pickler

2010-06-17 05:53:37 +00:00

UnitTestQueryMol.py

now all tests pass here as well

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