rdkit

Basement/FeatTrees

this is a mass of cleanup stuff; mostly line endings

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

ChemReactions

fix and test issue 2050085

2008-08-14 11:49:19 +00:00

ChemTransforms

fix a drawing bug

2008-05-14 20:20:52 +00:00

Depictor

this is a mass of cleanup stuff; mostly line endings

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

Descriptors

get rid of those irritating POSIX_C_SOURCE warnings

2008-07-08 06:59:59 +00:00

DistGeomHelpers

first pass at constrained conformation generation

2008-07-15 05:31:45 +00:00

FileParsers

allow _Names to be left out of Smiles writer output (sf.net feature request 2039278)

2008-08-12 19:25:38 +00:00

Fingerprints

this now passes with boost 1.35 instead of 1.34.1; edit to get 1.34.1 compatibility back

2008-05-26 17:05:22 +00:00

ForceFieldHelpers

this is a mass of cleanup stuff; mostly line endings

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

FragCatalog

this is a mass of cleanup stuff; mostly line endings

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

libs

initial import

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

MolAlign

get rid of those irritating POSIX_C_SOURCE warnings

2008-07-08 06:59:59 +00:00

MolCatalog

this is a mass of cleanup stuff; mostly line endings

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

MolChemicalFeatures

this is a mass of cleanup stuff; mostly line endings

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

MolTransforms

this is a mass of cleanup stuff; mostly line endings

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

PartialCharges

Update requirements.

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

ShapeHelpers

this is a mass of cleanup stuff; mostly line endings

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

SmilesParse

This is a fix for sf.net issue 1968930:

2008-08-13 04:56:48 +00:00

Subgraphs

Clean up includes so that this might build with the gcc 4.3 series.

2008-08-05 19:48:21 +00:00

Substruct

remove a bunch of compiler warnings

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

test_data

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

testExecs

initial import

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

Wrap

Update requirements.

2008-08-19 03:05:58 +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

This is a fix for sf.net issue 1968930:

2008-08-13 04:56:48 +00:00

Atom.h

The force argument to getExplicitValence and getImplicitValence wasn't doing anything

2008-06-12 05:44:57 +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

optimization of the chiral atom ranking code: decrease the max number of cycles

2008-07-23 04:33:21 +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

remove a bunch of compiler warnings

2008-05-26 20:05:57 +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

The force argument to getExplicitValence and getImplicitValence wasn't doing anything

2008-06-12 05:44:57 +00:00

Matrices.cpp

Clean up includes so that this might build with the gcc 4.3 series.

2008-08-05 19:48:21 +00:00

MolDiscriminators.cpp

- support splitting a molecule into fragments (in MolOps)

2008-06-27 03:43:42 +00:00

MolOps.cpp

- support splitting a molecule into fragments (in MolOps)

2008-06-27 03:43:42 +00:00

MolOps.h

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

2008-07-14 04:46:45 +00:00

molopstest.cpp

- support splitting a molecule into fragments (in MolOps)

2008-06-27 03:43:42 +00:00

MolPickler.cpp

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

2008-06-11 05:01:17 +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

This is a fix for sf.net issue 1968930:

2008-08-13 04:56:48 +00:00

QueryOps.h

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

2008-08-13 06:38:02 +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

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

these are no longer needed

2008-07-07 06:36:34 +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

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +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