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rdkit/Code/GraphMol
History
Greg Landrum 0061d13d0f fix and test sf.net issue 251
2012-09-14 16:17:54 +00:00
..
Basement/FeatTrees
update copyright statements
2010-09-26 17:04:37 +00:00
ChemReactions
more canonicalization improvements
2012-06-11 03:21:30 +00:00
ChemTransforms
optimizations for molecule construction
2012-08-27 04:52:27 +00:00
Depictor
fix some depictor cases; make testing a bit smarter
2012-07-02 09:47:45 +00:00
Descriptors
add some mol formula tests
2012-08-24 11:36:51 +00:00
DistGeomHelpers
another update
2012-02-25 16:27:54 +00:00
FileParsers
fix and test Issue 3557675
2012-08-15 04:21:33 +00:00
Fingerprints
revert accidental checkin
2012-09-13 04:39:56 +00:00
ForceFieldHelpers
clean up some compiler warnings
2011-12-31 15:58:57 +00:00
FragCatalog
turn off debug printing
2012-07-02 04:01:27 +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 exe property from source files
2011-01-13 04:22:56 +00:00
MolChemicalFeatures
add (optional) ids to ChemicalFeatures; contributed by JP Ebejer
2012-04-21 03:41:53 +00:00
MolTransforms
remove exe property from source files
2011-01-13 04:22:56 +00:00
PartialCharges
fix issue 3528136
2012-05-20 08:54:08 +00:00
ShapeHelpers
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
SLNParse
tests passing except reactions
2012-04-21 04:40:55 +00:00
SmilesParse
refactoring the SMILES parser to make it more efficient
2012-08-28 04:01:49 +00:00
Subgraphs
more work on sf.net issue 250
2012-09-13 04:40:28 +00:00
Substruct
remove exe property from source files
2011-01-13 04:22:56 +00:00
test_data
fix and test Issue3549146
2012-07-26 14:34:35 +00:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Wrap
fix and test sf.net issue 251
2012-09-14 16:17:54 +00:00
AddHs.cpp
tests passing except reactions
2012-04-21 04:40:55 +00:00
Aromaticity.cpp
optimization work
2012-04-15 06:19:22 +00:00
Atom.cpp
tests passing except reactions
2012-04-21 04:40:55 +00:00
Atom.h
tests passing except reactions
2012-04-21 04:40:55 +00:00
atomic_data.cpp
get this building with MSVC++
2012-04-25 03:11:07 +00:00
atomic_data.h
get this building with MSVC++
2012-04-25 03:11:07 +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
at this point all tests pass
2012-06-29 03:40:28 +00:00
Canon.h
initial version of MolFragmentToSmiles
2012-05-19 03:50:31 +00:00
Chirality.cpp
fix and test issue 3524984
2012-05-09 04:20:24 +00:00
Chirality.h
update copyright statements
2010-09-26 17:04:37 +00:00
CMakeLists.txt
another step forward
2012-06-13 05:20:39 +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
fix and test issue 3487473
2012-02-14 17:58:04 +00:00
cptest.cpp
another checkpoint; this seems to be working for the lipinksi and crippen descriptors
2012-02-25 05:38:09 +00:00
FindRings.cpp
another bit of fixing sf.net issue 249
2012-09-01 04:06:02 +00:00
GraphMol.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
GraphMol.h
update copyright statements
2010-09-26 17:04:37 +00:00
itertest.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
Kekulize.cpp
fix and test issue 3525076
2012-05-10 05:35:20 +00:00
Matrices.cpp
initial version of MolFragmentToSmiles
2012-05-19 03:50:31 +00:00
MolDiscriminators.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
MolOps.cpp
further refinements
2012-02-26 08:47:14 +00:00
MolOps.h
initial version of MolFragmentToSmiles
2012-05-19 03:50:31 +00:00
molopstest.cpp
another bit of fixing sf.net issue 249
2012-09-01 04:06:02 +00:00
MolPickler.cpp
tests passing except reactions
2012-04-21 04:40:55 +00:00
MolPickler.h
update copyright statements
2010-09-26 17:04:37 +00:00
PeriodicTable.cpp
get this building with MSVC++
2012-04-25 03:11:07 +00:00
PeriodicTable.h
not working yet
2012-04-19 06:15:40 +00:00
QueryAtom.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
QueryAtom.h
cleanup
2012-03-22 04:17:47 +00:00
QueryBond.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
QueryBond.h
update copyright statements
2010-09-26 17:04:37 +00:00
QueryOps.cpp
tests passing except reactions
2012-04-21 04:40:55 +00:00
QueryOps.h
tests passing except reactions
2012-04-21 04:40:55 +00:00
querytest.cpp
clean up some compiler warnings
2011-12-31 15:58:57 +00:00
RankAtoms.cpp
more canonicalization improvements
2012-06-11 03:21:30 +00:00
RankAtoms.h
more canonicalization improvements
2012-06-11 03:21:30 +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
fix and test Issue3549146
2012-07-26 14:34:35 +00:00
RingInfo.h
update copyright statements
2010-09-26 17:04:37 +00:00
Rings.h
docstring cleanup
2012-01-07 15:10:42 +00:00
ROMol.cpp
another checkpoint; this seems to be working for the lipinksi and crippen descriptors
2012-02-25 05:38:09 +00:00
ROMol.h
update copyright statements
2010-09-26 17:04:37 +00:00
RWMol.cpp
optimizations for molecule construction
2012-08-27 04:52:27 +00:00
RWMol.h
docstring cleanup
2012-01-07 15:10:42 +00:00
SanitException.h
update copyright statements
2010-09-26 17:04:37 +00:00
sanitTest.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
test1.cpp
add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java
2011-04-18 10:11:09 +00:00
test_list.py
get the new lapack-free version working on windows
2009-10-31 05:24:15 +00:00
testCanon.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
testChirality.cpp
clean up + add support for D and T in molecular formula
2012-07-27 06:16:45 +00:00
testPickler.cpp
tests passing except reactions
2012-04-21 04:40:55 +00:00
UnitTestQueryMol.py
now all tests pass here as well
2009-02-03 05:26:10 +00:00