rdkit

Basement/FeatTrees

this is a mass of cleanup stuff; mostly line endings

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

ChemReactions

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

ChemTransforms

builds on windows with visual studio; need to pass back to linux now

2009-10-01 13:35:48 +00:00

Depictor

fix and test sf.net issue2948402

2010-02-13 05:53:22 +00:00

Descriptors

rework the way version names are exposed to python to replace leading and trailing __s with a single leading _

2010-01-27 05:01:58 +00:00

DistGeomHelpers

minor cleanup action

2010-04-19 07:47:48 +00:00

FileParsers

resolve sf.net issue 2963522

2010-03-10 06:47:33 +00:00

Fingerprints

doc updates

2010-04-10 01:01:57 +00:00

ForceFieldHelpers

change the default tolerance for dgeom embedding to be a bit more conservative

2010-04-18 06:17:23 +00:00

FragCatalog

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

libs

initial import

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

MolAlign

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

MolCatalog

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

MolChemicalFeatures

catch bad feature weights earlier

2010-02-10 11:21:13 +00:00

MolTransforms

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

PartialCharges

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

ShapeHelpers

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

SLNParse

a bunch of fixes to SLN handling

2010-04-11 09:06:52 +00:00

SmilesParse

set correct defaults for smarts queries D, X, and v;

2010-01-16 07:03:42 +00:00

Subgraphs

add some comments

2009-11-04 04:41:09 +00:00

Substruct

remove the vflib usage code from Substruct area

2010-04-19 07:45:22 +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

do some error checking when opening compressed suppliers

2010-04-19 07:46:59 +00:00

AddHs.cpp

chirality support in the fix for issue 2951221

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

Aromaticity.cpp

fix and test sf.net issue 2787221

2009-05-05 12:54:41 +00:00

Atom.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

Atom.h

Check in a bunch of changes to fix radical handling.

2008-09-23 06:02:02 +00:00

atomic_data.cpp

since there's not really a right answer about default valence for transition metals, we might as well be consistent

2009-03-30 07:15:46 +00:00

atomic_data.h

Fixes for sf.net bugs 1942657 : square brackets in smiles allow invalid valences

2008-04-17 05:09:02 +00:00

AtomIterators.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

AtomIterators.h

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

AtomProps.h

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

Bond.cpp

some speedups

2010-02-15 19:20:24 +00:00

Bond.h

Bond::expandQuery() should have been virtual all along

2009-06-05 04:52:48 +00:00

BondIterators.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

BondIterators.h

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

BondProps.h

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

bulktest.cpp

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

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

Canon.cpp

remove the deprecated assign{Atom,Bond}ChiralCodes functions

2009-08-02 15:33:08 +00:00

Canon.h

merge the changes from the CanonicalizerRework30Nov branch in.

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

Chirality.cpp

fix and test sf.net issue 2804599

2009-06-11 04:55:44 +00:00

Chirality.h

Merge changes from the iterative chirality branch:

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

CMakeLists.txt

moving towards a release candidate.

2010-04-13 04:51:54 +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

additional error checking

2010-04-19 07:45:52 +00:00

GraphMol.cpp

initial import

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

GraphMol.h

initial import

2006-05-06 22:20:08 +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

fix and test issue 2952255

2010-02-15 19:21:31 +00:00

MolOps.h

remove the deprecated assign{Atom,Bond}ChiralCodes functions

2009-08-02 15:33:08 +00:00

molopstest.cpp

minor cleanup action

2010-04-19 07:47:48 +00:00

MolPickler.cpp

remove the deprecated assign{Atom,Bond}ChiralCodes functions

2009-08-02 15:33:08 +00:00

MolPickler.h

merge in the changes from the 64 bit port branch r703:717

2008-06-11 05:01:17 +00:00

PeriodicTable.cpp

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

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

PeriodicTable.h

Fixes for sf.net bugs 1942657 : square brackets in smiles allow invalid valences

2008-04-17 05:09:02 +00:00

QueryAtom.cpp

remove vflib from Jamfiles

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

QueryAtom.h

Major thing here: fix and test Issue 1748846 (https://sourceforge.net/tracker/?func=detail&atid=814650&aid=1748846&group_id=160139 )

2007-07-06 17:31:58 +00:00

QueryBond.cpp

remove vflib from Jamfiles

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

QueryBond.h

Major thing here: fix and test Issue 1748846 (https://sourceforge.net/tracker/?func=detail&atid=814650&aid=1748846&group_id=160139 )

2007-07-06 17:31:58 +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

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

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

merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk;

2008-03-12 06:11:39 +00:00

RDKitQueries.h

initial import

2006-05-06 22:20:08 +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

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

ROMol.h

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

RWMol.cpp

some optimization work

2009-05-10 04:10:29 +00:00

RWMol.h

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

SanitException.h

initial import

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

sanitTest.cpp

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

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

test1.cpp

initial pass at fixes and a test for issue 2840217

2009-08-21 18:18:22 +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

remove the deprecated assign{Atom,Bond}ChiralCodes functions

2009-08-02 15:33:08 +00:00

testPickler.cpp

fix and test sf.net Issue2788233

2009-06-01 13:04:33 +00:00

UnitTestQueryMol.py

now all tests pass here as well

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