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rdkit/Code/GraphMol
History
Santosh Putta bc0958a6ad test data for structure sampling and mimic 3D
2007-03-13 02:47:52 +00:00
..
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
test data for structure sampling and mimic 3D
2007-03-13 02:47:52 +00:00
Descriptors
- Get windows debug builds working
2006-05-11 00:42:39 +00:00
DistGeomHelpers
primarily project file changes to make things work
2007-01-15 20:30:01 +00:00
FeatTrees
- Get windows debug builds working
2006-05-11 00:42:39 +00:00
FileParsers
further work on the TPL reader/writer
2007-03-04 16:22:11 +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
primarily project file changes to make things work
2007-01-15 20:30:01 +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
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
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
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
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