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rdkit/Code/GraphMol
History
Greg Landrum c07c7220c7 more tuning of the substruct fingerprint
2010-11-22 04:12:00 +00:00
..
Basement/FeatTrees
update copyright statements
2010-09-26 17:04:37 +00:00
ChemReactions
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
ChemTransforms
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
Depictor
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
Descriptors
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
DistGeomHelpers
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
FileParsers
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
Fingerprints
more tuning of the substruct fingerprint
2010-11-22 04:12:00 +00:00
ForceFieldHelpers
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
FragCatalog
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
libs
initial import
2006-05-06 22:20:08 +00:00
MolAlign
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
MolCatalog
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
MolChemicalFeatures
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
MolTransforms
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
PartialCharges
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
ShapeHelpers
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
SLNParse
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
SmilesParse
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
Subgraphs
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
Substruct
remove the bjam-based build system
2010-09-27 03:54:07 +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
more tuning of the substruct fingerprint
2010-11-22 04:12:00 +00:00
AddHs.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Aromaticity.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Atom.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Atom.h
update copyright statements
2010-09-26 17:04:37 +00:00
atomic_data.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
atomic_data.h
update copyright statements
2010-09-26 17:04:37 +00:00
AtomIterators.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
AtomIterators.h
update copyright statements
2010-09-26 17:04:37 +00:00
Bond.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Bond.h
update copyright statements
2010-09-26 17:04:37 +00:00
BondIterators.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
BondIterators.h
update copyright statements
2010-09-26 17:04:37 +00:00
bulktest.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Canon.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Canon.h
update copyright statements
2010-09-26 17:04:37 +00:00
Chirality.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Chirality.h
update copyright statements
2010-09-26 17:04:37 +00:00
CMakeLists.txt
removed AtomProps and BondProps
2010-09-10 04:32:20 +00:00
Conformer.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Conformer.h
update copyright statements
2010-09-26 17:04:37 +00:00
ConjugHybrid.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
cptest.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
FindRings.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
GraphMol.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
GraphMol.h
update copyright statements
2010-09-26 17:04:37 +00:00
itertest.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Kekulize.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Matrices.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
MolDiscriminators.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
MolOps.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
MolOps.h
update copyright statements
2010-09-26 17:04:37 +00:00
molopstest.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
MolPickler.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
MolPickler.h
update copyright statements
2010-09-26 17:04:37 +00:00
PeriodicTable.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
PeriodicTable.h
update copyright statements
2010-09-26 17:04:37 +00:00
QueryAtom.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
QueryAtom.h
update copyright statements
2010-09-26 17:04:37 +00:00
QueryBond.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
QueryBond.h
update copyright statements
2010-09-26 17:04:37 +00:00
QueryOps.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
QueryOps.h
update copyright statements
2010-09-26 17:04:37 +00:00
querytest.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
RankAtoms.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
RankAtoms.h
update copyright statements
2010-09-26 17:04:37 +00:00
RDKitBase.h
update copyright statements
2010-09-26 17:04:37 +00:00
RDKitQueries.h
update copyright statements
2010-09-26 17:04:37 +00:00
regress.txt
initial import
2006-05-06 22:20:08 +00:00
RingInfo.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
RingInfo.h
update copyright statements
2010-09-26 17:04:37 +00:00
Rings.h
update copyright statements
2010-09-26 17:04:37 +00:00
ROMol.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
ROMol.h
update copyright statements
2010-09-26 17:04:37 +00:00
RWMol.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
RWMol.h
update copyright statements
2010-09-26 17:04:37 +00:00
SanitException.h
update copyright statements
2010-09-26 17:04:37 +00:00
sanitTest.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
test1.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
test_list.py
get the new lapack-free version working on windows
2009-10-31 05:24:15 +00:00
testCanon.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
testChirality.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
testPickler.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
UnitTestQueryMol.py
now all tests pass here as well
2009-02-03 05:26:10 +00:00