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ff7d14f6923cbb18afeb336031f572e8954bfdfc
rdkit/Code/GraphMol
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Greg Landrum ff7d14f692 include ring-membership by default in the morgan fps
2010-09-15 05:59:27 +00:00
..
Basement/FeatTrees
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +00:00
ChemReactions
sync with trunk
2010-09-10 05:12:41 +00:00
ChemTransforms
merge in a set of changes from Riccardo V. to install .h files as well;
2010-09-04 14:07:22 +00:00
Depictor
sync with trunk
2010-09-10 05:12:41 +00:00
Descriptors
include ring-membership by default in the morgan fps
2010-09-15 05:59:27 +00:00
DistGeomHelpers
merge in a set of changes from Riccardo V. to install .h files as well;
2010-09-04 14:07:22 +00:00
FileParsers
sync with trunk
2010-09-10 05:12:41 +00:00
Fingerprints
include ring-membership by default in the morgan fps
2010-09-15 05:59:27 +00:00
ForceFieldHelpers
merge in a set of changes from Riccardo V. to install .h files as well;
2010-09-04 14:07:22 +00:00
FragCatalog
cleanups:
2010-09-08 04:25:57 +00:00
libs
initial import
2006-05-06 22:20:08 +00:00
MolAlign
merge in a set of changes from Riccardo V. to install .h files as well;
2010-09-04 14:07:22 +00:00
MolCatalog
cleanups:
2010-09-08 04:25:57 +00:00
MolChemicalFeatures
add GetFeatureDefs() method
2010-06-04 06:00:56 +00:00
MolTransforms
cleanups:
2010-09-08 04:25:57 +00:00
PartialCharges
cleanups:
2010-09-08 04:25:57 +00:00
ShapeHelpers
merge in a set of changes from Riccardo V. to install .h files as well;
2010-09-04 14:07:22 +00:00
SLNParse
merge in a change from the trunk to allow this to build on windows more easily
2010-09-07 18:27:04 +00:00
SmilesParse
cleanups:
2010-09-08 04:25:57 +00:00
Subgraphs
sync with trunk
2010-09-10 05:12:41 +00:00
Substruct
sync with trunk
2010-09-10 05:12:41 +00:00
test_data
chirality support in the fix for issue 2951221
2010-02-14 06:39:51 +00:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Wrap
sync with trunk
2010-09-10 05:12:41 +00:00
AddHs.cpp
cleanups:
2010-09-08 04:25:57 +00:00
Aromaticity.cpp
cleanups:
2010-09-08 04:25:57 +00:00
Atom.cpp
cleanups:
2010-09-08 04:25:57 +00:00
Atom.h
cleanups:
2010-09-08 04:25:57 +00:00
atomic_data.cpp
cleanups:
2010-09-08 04:25:57 +00:00
atomic_data.h
cleanups:
2010-09-08 04:25:57 +00:00
AtomIterators.cpp
cleanups:
2010-09-08 04:25:57 +00:00
AtomIterators.h
cleanups:
2010-09-08 04:25:57 +00:00
Bond.cpp
cleanups:
2010-09-08 04:25:57 +00:00
Bond.h
cleanups:
2010-09-08 04:25:57 +00:00
BondIterators.cpp
cleanups:
2010-09-08 04:25:57 +00:00
BondIterators.h
cleanups:
2010-09-08 04:25:57 +00:00
bulktest.cpp
cleanups:
2010-09-08 04:25:57 +00:00
Canon.cpp
cleanups:
2010-09-08 04:25:57 +00:00
Canon.h
merge the changes from the CanonicalizerRework30Nov branch in.
2008-01-30 14:53:04 +00:00
Chirality.cpp
cleanups:
2010-09-08 04:25:57 +00:00
Chirality.h
Merge changes from the iterative chirality branch:
2008-09-19 09:40:15 +00:00
CMakeLists.txt
removed AtomProps and BondProps
2010-09-10 04:32:20 +00:00
Conformer.cpp
implement and test feature request 1906758 :
2008-03-04 07:06:26 +00:00
Conformer.h
implement and test feature request 1906758 :
2008-03-04 07:06:26 +00:00
ConjugHybrid.cpp
This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
2009-02-11 20:19:25 +00:00
cptest.cpp
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
FindRings.cpp
change the ring-invariant computation scheme:
2010-08-14 06:21:47 +00:00
GraphMol.cpp
initial import
2006-05-06 22:20:08 +00:00
GraphMol.h
cleanups:
2010-09-08 04:25:57 +00:00
itertest.cpp
remove a bunch of compiler warnings
2008-05-26 20:05:57 +00:00
Jamfile
remove vflib from Jamfiles
2009-06-29 11:47:38 +00:00
Kekulize.cpp
fix and test sf.net issue2830244
2009-07-31 10:25:31 +00:00
Matrices.cpp
obsolete include removed
2009-08-01 10:33:06 +00:00
MolDiscriminators.cpp
move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;
2009-04-10 04:09:49 +00:00
MolOps.cpp
primarily minor code cleanups.
2010-05-26 18:27:40 +00:00
MolOps.h
cleanups:
2010-09-08 04:25:57 +00:00
molopstest.cpp
First pass at the rewrite:
2010-05-31 14:08:11 +00:00
MolPickler.cpp
more extensive testing of pickler
2010-06-17 05:53:37 +00:00
MolPickler.h
cleanups:
2010-09-08 04:25:57 +00:00
PeriodicTable.cpp
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
PeriodicTable.h
cleanups:
2010-09-08 04:25:57 +00:00
QueryAtom.cpp
remove vflib from Jamfiles
2009-06-29 11:47:38 +00:00
QueryAtom.h
cleanups:
2010-09-08 04:25:57 +00:00
QueryBond.cpp
remove vflib from Jamfiles
2009-06-29 11:47:38 +00:00
QueryBond.h
cleanups:
2010-09-08 04:25:57 +00:00
QueryOps.cpp
This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
2009-02-11 20:19:25 +00:00
QueryOps.h
cleanups:
2010-09-08 04:25:57 +00:00
querytest.cpp
test issue2892580
2010-01-14 16:08:21 +00:00
RankAtoms.cpp
This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
2009-02-11 20:19:25 +00:00
RankAtoms.h
Merge changes from the iterative chirality branch:
2008-09-19 09:40:15 +00:00
RDKitBase.h
cleanups:
2010-09-08 04:25:57 +00:00
RDKitQueries.h
cleanups:
2010-09-08 04:25:57 +00:00
regress.txt
initial import
2006-05-06 22:20:08 +00:00
RingInfo.cpp
Merge changes from the iterative chirality branch:
2008-09-19 09:40:15 +00:00
RingInfo.h
(re)organize some of the documentation
2008-07-14 03:53:20 +00:00
Rings.h
not done, this is a backup commit
2008-12-02 07:01:46 +00:00
ROMol.cpp
primarily minor code cleanups.
2010-05-26 18:27:40 +00:00
ROMol.h
cleanups:
2010-09-08 04:25:57 +00:00
RWMol.cpp
primarily minor code cleanups.
2010-05-26 18:27:40 +00:00
RWMol.h
cleanups:
2010-09-08 04:25:57 +00:00
SanitException.h
cleanups:
2010-09-08 04:25:57 +00:00
sanitTest.cpp
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
test1.cpp
primarily minor code cleanups.
2010-05-26 18:27:40 +00:00
test_list.py
get the new lapack-free version working on windows
2009-10-31 05:24:15 +00:00
testCanon.cpp
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
testChirality.cpp
fix issue 3009836; partial fix for issue 3009911
2010-06-01 17:54:49 +00:00
testPickler.cpp
more extensive testing of pickler
2010-06-17 05:53:37 +00:00
UnitTestQueryMol.py
now all tests pass here as well
2009-02-03 05:26:10 +00:00