rdkit

ChemTransforms

support new rdvars format

2006-10-19 04:18:50 +00:00

Depictor

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

2006-10-19 23:29:08 +00:00

Descriptors

- Get windows debug builds working

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

DistGeomHelpers

letting hydrogens in the graph be part of chiral volume calculation atoms

2006-11-30 00:24:34 +00:00

FeatTrees

- Get windows debug builds working

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

FileParsers

test for memory corruption

2006-12-17 15:32:48 +00:00

Fingerprints

- Get windows debug builds working

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

ForceFieldHelpers

- Get windows debug builds working

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

FragCatalog

this typo caused problems on a newer linux version

2006-12-06 20:14:25 +00:00

libs

initial import

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

MolAlign

- Get windows debug builds working

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

MolChemicalFeatures

get the AR_MOLGRAPH caching write with substructs; the current implementation introduces a core leak, so it is disabled by default

2006-10-19 05:24:05 +00:00

MolTransforms

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

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

PartialCharges

- Get windows debug builds working

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

ShapeHelpers

- Get windows debug builds working

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

SmilesParse

remove curMol_gps; switch to using AtomRingQuery for "is in a ring" queries

2006-10-18 17:09:58 +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

add support for chirality in substructure searches;

2006-11-03 06:35:14 +00:00

AddHs.cpp

handle the NoImplicit flag properly

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

Aromaticity.cpp

handle the NoImplicit flag properly

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

Atom.cpp

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

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

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

2006-05-06 22:54:39 +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

Updated make file

2006-10-19 23:40:23 +00:00

Matrices.cpp

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

2006-05-06 22:54:39 +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

initial import

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

molopstest.cpp

handle the NoImplicit flag properly

2006-09-19 20:20:09 +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

initial import

2006-05-06 22:20:08 +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

fixed a typo

2006-10-24 04:54:42 +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