rdkit

ChemReactions

fix stupid typo in the copyright

2007-09-29 06:34:30 +00:00

ChemTransforms

add a test

2007-08-03 03:55:13 +00:00

Depictor

be more systematic about ranking atoms

2007-08-05 06:33:58 +00:00

Descriptors

move the Labute ASA calculation into c++; expose crippen contributions to python.

2007-10-13 09:31:23 +00:00

DistGeomHelpers

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

FeatTrees

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

FileParsers

add getItemText() method to the suppliers and expose this in the wrappers

2007-10-09 05:22:26 +00:00

Fingerprints

fix a problem with the folding and test that folding is doing something reasonable

2007-10-04 05:15:33 +00:00

ForceFieldHelpers

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

FragCatalog

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

libs

initial import

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

MolAlign

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

MolCatalog

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

MolChemicalFeatures

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

MolTransforms

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

PartialCharges

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

ShapeHelpers

- Expand availability of the protrude distance measure.

2007-08-11 16:22:42 +00:00

SmilesParse

get the c++ AtomPairs and torsion stuff working on windows. This builds under vc71, but still hasn't been set up under vc80.

2007-10-08 17:27:58 +00:00

Subgraphs

remove vestiges of old windows build system

2007-07-31 17:09:53 +00:00

Substruct

another substruct caching try

2007-09-23 06:56:13 +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

add getItemText() method to the suppliers and expose this in the wrappers

2007-10-09 05:22:26 +00:00

AddHs.cpp

Support editable molecules in Python.

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

Aromaticity.cpp

handle the NoImplicit flag properly

2006-09-19 20:20:09 +00:00

Atom.cpp

substantial optimization of SD/mol file parsing;some reformattig

2007-03-20 21:06:37 +00:00

Atom.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

atomic_data.cpp

initial import

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

atomic_data.h

initial import

2006-05-06 22:20:08 +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

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

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

Canon.h

initial import

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

Chirality.cpp

Fix and test sf.net bug 1725068:

2007-06-06 17:25:08 +00:00

Conformer.cpp

All typedefs based on points move to point.h - dependancies updated here

2006-10-19 23:37:59 +00:00

Conformer.h

All typedefs based on points move to point.h - dependancies updated here

2006-10-19 23:38:17 +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

RDKitBase inclue fixed to include from this dir

2007-06-18 02:59:27 +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

Kekulize.cpp

GraphMol/:

2007-10-11 16:50:47 +00:00

Makefile

A good start on getting the atom-pair stuff into C++;

2007-10-07 15:40:32 +00:00

Matrices.cpp

fix for 1607290 on VC8. Use resize instead of reserve in getShortestPath function for couple of std::vectors

2006-12-29 19:06:23 +00:00

MolDiscriminators.cpp

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

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

MolOps.cpp

GraphMol/:

2007-10-11 16:50:47 +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

GraphMol/:

2007-10-11 16:50:47 +00:00

MolPickler.cpp

some regression objects were not being removed; minor cleanups to molpickler code(e.g. typo fixes)

2007-09-23 06:57:11 +00:00

MolPickler.h

modify the depickler so that it no longer has to seek within the stream;

2006-11-21 17:48:48 +00:00

PeriodicTable.cpp

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

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

PeriodicTable.h

initial import

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

QueryAtom.cpp

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

2006-05-06 22:54:39 +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

reorg the query stuff a bit;

2006-10-18 17:08:35 +00:00

QueryOps.h

reorg the query stuff a bit;

2006-10-18 17:08:35 +00:00

querytest.cpp

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

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

RankAtoms.cpp

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

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

RankAtoms.h

remove a compile error

2007-03-24 05:43:42 +00:00

RDKitBase.h

initial import

2006-05-06 22:20:08 +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

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

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

RingInfo.h

initial import

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

Rings.h

initial import

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

ROMol.cpp

minor cleanups

2007-10-13 09:27:37 +00:00

ROMol.h

Support editable molecules in Python.

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

RWMol.cpp

Support editable molecules in Python.

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

RWMol.h

Support editable molecules in Python.

2007-07-31 05:30:11 +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

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

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

test_list.py

test MolCatalogs

2007-02-13 20:05:36 +00:00

testCanon.cpp

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

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

testPickler.cpp

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

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

UnitTestQueryMol.py

initial import

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