rdkit

Basement/FeatTrees

this is a mass of cleanup stuff; mostly line endings

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

ChemReactions

make sure aromaticity flags get copied onto dummy atoms too

2008-11-17 14:33:52 +00:00

ChemTransforms

in replaceCore: support labelling dummies with the index of the corresponding atom in the core

2008-11-06 09:10:38 +00:00

Depictor

add a note

2008-11-18 04:55:22 +00:00

Descriptors

further jamfile mods for macosx

2008-10-19 05:36:09 +00:00

DistGeomHelpers

fix 2318431: deprecation warnings from numpy

2008-11-21 05:55:08 +00:00

FileParsers

Check in a bunch of changes to fix radical handling.

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

Fingerprints

further jamfile mods for macosx

2008-10-19 05:36:09 +00:00

ForceFieldHelpers

fix and test sf.net issue 2094445

2008-09-05 05:43:53 +00:00

FragCatalog

further jamfile mods for macosx

2008-10-19 05:36:09 +00:00

libs

initial import

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

MolAlign

fix 2318431: deprecation warnings from numpy

2008-11-21 05:55:08 +00:00

MolCatalog

further jamfile mods for macosx

2008-10-19 05:36:09 +00:00

MolChemicalFeatures

further jamfile mods for macosx

2008-10-19 16:02:11 +00:00

MolTransforms

fix 2318431: deprecation warnings from numpy

2008-11-21 05:55:08 +00:00

PartialCharges

further jamfile mods for macosx

2008-10-19 05:36:09 +00:00

ShapeHelpers

further jamfile mods for macosx

2008-10-19 05:36:09 +00:00

SmilesParse

fixes to issues 2196817 and 2208994

2008-10-30 06:56:39 +00:00

Subgraphs

further jamfile mods for macosx

2008-10-19 16:02:11 +00:00

Substruct

further jamfile mods for macosx

2008-10-19 05:36:09 +00:00

test_data

fix and test issue 2316677; there probably should be a hand-crafted test for this as well, but that is going to be tricky

2008-11-20 05:55:46 +00:00

testExecs

initial import

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

Wrap

fix 2318431: deprecation warnings from numpy

2008-11-21 05:55:08 +00:00

AddHs.cpp

Merge changes from the iterative chirality branch:

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

Aromaticity.cpp

fixes to issues 2196817 and 2208994

2008-10-30 06:56:39 +00:00

Atom.cpp

Check in a bunch of changes to fix radical handling.

2008-09-23 06:02:02 +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

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

2008-04-17 05:09:02 +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

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

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

AtomIterators.h

initial import

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

AtomProps.h

initial import

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

Bond.cpp

Support editable molecules in Python.

2007-07-31 05:30:11 +00:00

Bond.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

BondIterators.cpp

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

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

BondIterators.h

initial import

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

BondProps.h

initial import

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

bulktest.cpp

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

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

Canon.cpp

fix and test issue 2316677; there probably should be a hand-crafted test for this as well, but that is going to be tricky

2008-11-20 05:55:46 +00:00

Canon.h

merge the changes from the CanonicalizerRework30Nov branch in.

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

Chirality.cpp

Merge changes from the iterative chirality branch:

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

Chirality.h

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +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

refactor the new radical-handling code to add a getNumRadicalElectrons()

2008-09-04 18:09:54 +00:00

cptest.cpp

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

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

FindRings.cpp

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +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

further jamfile mods for macosx

2008-10-19 05:36:09 +00:00

Kekulize.cpp

another correction associated with 2196817 (aromatic dummies)

2008-11-07 06:31:43 +00:00

Matrices.cpp

Fix and test sf.net issue 2219400

2008-11-03 20:12:02 +00:00

MolDiscriminators.cpp

fix a couple compiler warnings

2008-10-19 05:34:42 +00:00

MolOps.cpp

Check in a bunch of changes to fix radical handling.

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

MolOps.h

Fix and test sf.net issue 2219400

2008-11-03 20:12:02 +00:00

molopstest.cpp

forgot to check in the actual test code with rev885

2008-11-21 05:53:57 +00:00

MolPickler.cpp

fixes to issues 2196817 and 2208994

2008-10-30 06:56:39 +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

add a precondition

2008-04-16 15:53:48 +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

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

2006-05-06 22:54:39 +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

add explicit valence query

2008-11-17 08:09:23 +00:00

QueryOps.h

add explicit valence query

2008-11-17 08:09:23 +00:00

querytest.cpp

remove obsolete FIX comment; make this a bit more robust to fp error

2008-08-13 06:38:02 +00:00

RankAtoms.cpp

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +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

code cleanups

2008-05-07 04:16:17 +00:00

ROMol.cpp

check that self bonds are not added

2008-07-16 04:00:54 +00:00

ROMol.h

Update requirements.

2008-08-19 03:05:58 +00:00

RWMol.cpp

check that self bonds are not added

2008-07-16 04:00:54 +00:00

RWMol.h

tja, it's better if the code compiles before we commit it.

2008-07-14 04:46:45 +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

remove a compiler warning in smiles.ll;

2008-08-12 05:52:25 +00:00

test_list.py

update chirality handling in reactions;

2008-01-31 06:47:53 +00:00

testCanon.cpp

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

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

testChirality.cpp

Merge changes from the iterative chirality branch:

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

testPickler.cpp

Check in a bunch of changes to fix radical handling.

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

UnitTestQueryMol.py

initial import

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