rdkit

ChemReactions

merge in chemical reactions branch (r173:183)

2007-02-23 18:05:50 +00:00

ChemTransforms

doc updates

2007-02-16 05:31:01 +00:00

Depictor

These are mostly documentation changes. Exceptions are noted below.

2007-04-24 04:24:22 +00:00

Descriptors

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

DistGeomHelpers

These are mostly documentation changes. Exceptions are noted below.

2007-04-24 04:24:22 +00:00

FeatTrees

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

FileParsers

this is a partial fix for issue 1702647, TDTMolSuppliers still need to be tested and probably fixed

2007-04-18 17:34:36 +00:00

Fingerprints

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

ForceFieldHelpers

fix and test SF.net issue 1653802

2007-02-07 06:32:40 +00:00

FragCatalog

primarily project file changes to make things work

2007-01-15 20:30:01 +00:00

libs

initial import

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

MolAlign

primarily project file changes to make things work

2007-01-15 20:30:01 +00:00

MolCatalog

doc updates

2007-02-16 05:31:01 +00:00

MolChemicalFeatures

These are mostly documentation changes. Exceptions are noted below.

2007-04-24 04:24:22 +00:00

MolTransforms

primarily project file changes to make things work

2007-01-15 20:30:01 +00:00

PartialCharges

primarily project file changes to make things work

2007-01-15 20:30:01 +00:00

ShapeHelpers

fix the build

2007-01-26 05:07:55 +00:00

SmilesParse

fix isotope handling in SMILES

2007-02-28 17:51:17 +00:00

Subgraphs

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

Substruct

add support for chirality in substructure searches;

2006-11-03 06:35:14 +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

further work on the TPL reader/writer

2007-03-04 16:22:11 +00:00

AddHs.cpp

removed extraneous printing

2007-04-18 03:35:44 +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

Atom no long contains a d_pos data member - conformations are supposed to take care of atom positions

2006-10-19 23:37:02 +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

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

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

Bond.h

initial import

2006-05-06 22:20:08 +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

substantial optimization of SD/mol file parsing;some reformattig

2007-03-20 21:06:37 +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

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

2006-05-06 22:54:39 +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

GraphMol.vcproj

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

itertest.cpp

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

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

itertest.vcproj

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

Kekulize.cpp

SDMolSupplier: don't throw on errors parsing molecules. This allows the parsing of further mols to continue.

2006-09-18 05:21:39 +00:00

Makefile

the ChemReactions stuff was not being built properly on linux

2007-02-25 11:43:17 +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

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

2006-05-06 22:54:39 +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 (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.vcproj

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

MolPickler.cpp

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

2006-11-21 17:48:48 +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

initial import

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

QueryBond.cpp

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

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

QueryBond.h

initial import

2006-05-06 22:20:08 +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

small cleanups

2006-12-17 14:58:54 +00:00

ROMol.h

merge back in changes from ChemTransforms (r30:51);

2006-09-15 16:44:38 +00:00

RWMol.cpp

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

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

RWMol.h

initial import

2006-05-06 22:20:08 +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

testCanon.vcproj

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

testGraphMolBasics.vcproj

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

testPickler.cpp

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

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

testPickler.vcproj

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

UnitTestQueryMol.py

initial import

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

ZZZGraphMolRegrs.vcproj

- Get windows debug builds working

2006-05-11 00:42:39 +00:00

ZZZGraphMolWrappers.vcproj

- Get windows debug builds working

2006-05-11 00:42:39 +00:00