rdkit

Basement/FeatTrees

remove files for old build system

2008-02-20 17:06:59 +00:00

ChemReactions

don't update implicit props when the atomic number changes

2008-04-25 05:04:05 +00:00

ChemTransforms

remove files for old build system

2008-02-20 17:06:59 +00:00

Depictor

get things building on windows.

2008-04-08 18:24:56 +00:00

Descriptors

fix sf.net issue 1950302: typos in crippen parameter file

2008-05-06 05:58:43 +00:00

DistGeomHelpers

get things building on windows.

2008-04-08 18:24:56 +00:00

FileParsers

sometimes the exceptions still aren't being properly translated... handle that

2008-04-18 16:38:16 +00:00

Fingerprints

tracking the hashes doesn't make a difference in runtime in the end, so don't bother

2008-04-09 12:28:24 +00:00

ForceFieldHelpers

get things building on windows.

2008-04-08 18:24:56 +00:00

FragCatalog

remove some old references to lapack++; cleanup the subgraph utils code a bit

2008-04-24 07:17:44 +00:00

libs

initial import

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

MolAlign

get things building on windows.

2008-04-08 18:24:56 +00:00

MolCatalog

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

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

MolChemicalFeatures

get things building on windows.

2008-04-08 18:24:56 +00:00

MolTransforms

get things building on windows.

2008-04-08 18:24:56 +00:00

PartialCharges

get things building on windows.

2008-04-08 18:24:56 +00:00

ShapeHelpers

fix a dumb typo

2008-04-16 13:38:49 +00:00

SmilesParse

make this a bit more robust to roundoff

2008-05-06 03:39:10 +00:00

Subgraphs

remove some old references to lapack++; cleanup the subgraph utils code a bit

2008-04-24 07:17:44 +00:00

Substruct

get things building on windows.

2008-04-08 18:24:56 +00:00

test_data

initial import

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

testExecs

initial import

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

Wrap

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

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

AddHs.cpp

partially tested fix for sf.net bug 1894348

2008-02-15 16:13:12 +00:00

Aromaticity.cpp

additional tests for sf.net bug 1934360.

2008-04-12 13:49:04 +00:00

Atom.cpp

remove some compiler warnings

2008-04-24 19:03:34 +00:00

Atom.h

doc updates

2008-03-28 08:28:11 +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

merge the changes from the CanonicalizerRework30Nov branch in.

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

Canon.h

merge the changes from the CanonicalizerRework30Nov branch in.

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

Chirality.cpp

minor code cleanups

2008-05-06 12:41:07 +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

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

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

cptest.cpp

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

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

FindRings.cpp

code cleanups

2008-05-07 04:16:17 +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

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

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

Jamfile

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

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

Kekulize.cpp

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

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

Matrices.cpp

merge the changes from the CanonicalizerRework30Nov branch in.

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

MolDiscriminators.cpp

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

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

MolOps.cpp

fix an error in an explanatory comment

2008-05-06 15:52:46 +00:00

MolOps.h

fixes (and tests) for sf.net bug 1694023 (http://sourceforge.net/tracker/index.php?func=detail&aid=1694023&group_id=160139&atid=814650 )

2007-04-04 06:07:31 +00:00

molopstest.cpp

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

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

MolPickler.cpp

mols with queries weren't writeable into smarts; that's fixed now

2008-03-14 06:46:38 +00:00

MolPickler.h

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

2008-03-12 06:11:39 +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

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

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

QueryOps.h

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

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

querytest.cpp

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

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

RankAtoms.cpp

code cleanups

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

RankAtoms.h

code cleanups

2008-05-07 04:16:17 +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

- fix sf.net issue 1836223: "r" misinterpreted in SMARTS queries

2008-01-15 06:43:09 +00:00

RingInfo.h

- fix sf.net issue 1836223: "r" misinterpreted in SMARTS queries

2008-01-15 06:43:09 +00:00

Rings.h

code cleanups

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

ROMol.cpp

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

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

ROMol.h

doc updates

2008-03-28 08:28:11 +00:00

RWMol.cpp

Remove some compiler warnings and problems found with msvc-8

2008-02-14 06:44:17 +00:00

RWMol.h

fix a small memory leak

2008-01-26 04:34:45 +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

switch away from using the old, unsupported boost::log stuff.

2008-04-06 09:12:02 +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

test sf.net bug 1942656: five-coordinate carbon left with stereochem

2008-04-17 05:04:28 +00:00

testPickler.cpp

further serialization tests

2008-03-14 10:13:51 +00:00

UnitTestQueryMol.py

initial import

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