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10d3f616b4913e49fee09938ca66f53c185b8ed4
rdkit/Code/GraphMol
History
Greg Landrum 10d3f616b4 remove curMol_gps; switch to using AtomRingQuery for "is in a ring" queries
2006-10-18 17:09:58 +00:00
..
ChemTransforms
er, this should have been added a while ago
2006-09-29 17:49:19 +00:00
Depictor
Fix and test for Issue 1526844
2006-07-24 16:54:15 +00:00
Descriptors
- Get windows debug builds working
2006-05-11 00:42:39 +00:00
DistGeomHelpers
add backslashes to extended doc strings
2006-10-03 03:33:23 +00:00
FeatTrees
- Get windows debug builds working
2006-05-11 00:42:39 +00:00
FileParsers
handle more permissive mol file parser
2006-09-19 20:17:24 +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
- Get windows debug builds working
2006-05-11 00:42:39 +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 windows debug builds working
2006-05-11 00:42:39 +00:00
MolTransforms
- Get windows debug builds working
2006-05-11 00:42:39 +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
remove the cache_armolgraphs stuff, it was not being used and probably cannot work anyway as it was being done
2006-10-18 04:09:09 +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 to get things working on linux using ChemTransforms
2006-09-23 05:32:47 +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
handle the NoImplicit flag properly
2006-09-19 20:20:09 +00:00
Atom.h
initial import
2006-05-06 22:20:08 +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
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
Conformer.h
initial import
2006-05-06 22:20:08 +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
reorg the query stuff a bit;
2006-10-18 17:08:35 +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
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
MolPickler.h
initial import
2006-05-06 22:20:08 +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
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
ROMol.h
merge back in changes from ChemTransforms (r30:51);
2006-09-15 16:44:38 +00:00
RWMol.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
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
initial import
2006-05-06 22:20:08 +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