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rdkit/Code/GraphMol
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Greg Landrum 6709ed553d Merge pull request #892 from bp-kelley/dev/preprocessrxn-cpp 
Dev/preprocessrxn cpp
2016-05-02 13:21:20 +02:00
..
Basement/FeatTrees
first pass, using google style
2015-11-14 14:58:11 +01:00
ChemReactions
Removes unecessary find step
2016-04-29 09:34:09 -04:00
ChemTransforms
Fixes #511
2016-03-29 16:56:15 +02:00
Depictor
Fixes depictor problem with empty fragments (#894)
2016-04-30 13:16:43 -04:00
Descriptors
Removes debugging code and unneeded enum checking
2016-04-20 08:04:06 -04:00
DistGeomHelpers
remove wave of warnings
2016-03-30 13:09:59 +02:00
FileParsers
Rollup of warning squashing (with some tests diagnostics thrown in)
2016-04-30 13:25:48 -04:00
FilterCatalog
Merge pull request #892 from bp-kelley/dev/preprocessrxn-cpp
2016-05-02 13:21:20 +02:00
Fingerprints
Fix for github874 (#877)
2016-04-23 11:53:13 -04:00
FMCS
Fix crazy out of range dereference
2016-04-12 19:42:24 -04:00
ForceFieldHelpers
- fixed a bug in getUFFAngleBendParams()
2016-04-08 00:07:00 +01:00
FragCatalog
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
libs
initial import
2006-05-06 22:20:08 +00:00
MMPA
another batch of warnings squashed
2016-03-30 13:44:21 +02:00
MolAlign
Merge pull request #830 from greglandrum/dev/suppress_unused
2016-03-30 14:55:53 -04:00
MolCatalog
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
MolChemicalFeatures
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
MolDraw2D
remove debugging output
2016-04-15 15:10:42 +01:00
MolDrawing
first pass, using google style
2015-11-14 14:58:11 +01:00
MolHash
rename rdk_unique_ptr to rdk_auto_ptr
2016-02-13 14:58:35 +01:00
MolTransforms
- fixed a few missing "const" declarations on "get" functions
2016-02-21 21:24:56 +00:00
PartialCharges
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
ReducedGraphs
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
ShapeHelpers
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +01:00
SLNParse
another batch of warnings squashed
2016-03-30 13:44:21 +02:00
SmilesParse
Rollup of warning squashing (with some tests diagnostics thrown in)
2016-04-30 13:25:48 -04:00
Subgraphs
first pass, using google style
2015-11-14 14:58:11 +01:00
Substruct
passes all tests except FMCS
2015-12-13 17:18:36 +01:00
test_data
add a test (still fails)
2016-03-09 07:27:11 +01:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Wrap
RDKFingerprint: add an unfolded count-based version of the RDKFingerprint
2016-04-01 09:10:47 +02:00
AddHs.cpp
doc clarification
2016-02-17 06:08:43 +01:00
AdjustQuery.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Aromaticity.cpp
Fixes #518
2016-03-21 16:57:12 +01:00
Atom.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Atom.h
Fixes #786
2016-03-23 11:26:55 +01:00
atomic_data.cpp
Fixes #694
2016-02-16 15:38:02 +01:00
atomic_data.h
Fixes #694
2016-02-16 15:38:02 +01:00
AtomIterators.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
AtomIterators.h
first pass, using google style
2015-11-14 14:58:11 +01:00
Bond.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Bond.h
first pass, using google style
2015-11-14 14:58:11 +01:00
BondIterators.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
BondIterators.h
first pass, using google style
2015-11-14 14:58:11 +01:00
bulktest.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Canon.cpp
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
Canon.h
first pass, using google style
2015-11-14 14:58:11 +01:00
Chirality.cpp
an alternate approach to fixing #805
2016-03-13 04:21:36 -07:00
Chirality.h
first pass, using google style
2015-11-14 14:58:11 +01:00
CMakeLists.txt
Reverts change in library order
2016-04-28 16:34:21 -04:00
Conformer.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Conformer.h
Fixes missing rdcast (caused infinite recursion)
2015-11-29 20:33:09 -05:00
ConjugHybrid.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
cptest.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
details.h
first pass, using google style
2015-11-14 14:58:11 +01:00
FindRings.cpp
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
GraphMol.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
GraphMol.h
first pass, using google style
2015-11-14 14:58:11 +01:00
hanoitest.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
itertest.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Kekulize.cpp
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
Matrices.cpp
Addressed code review suggestions
2016-02-09 09:21:48 +02:00
memtest1.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
MolDiscriminators.cpp
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
MolOps.cpp
make the perchlorate cleanup pattern more generic to cover all halogenates;
2016-04-01 07:54:32 +02:00
MolOps.h
make the perchlorate cleanup pattern more generic to cover all halogenates;
2016-04-01 07:54:32 +02:00
molopstest.cpp
make the perchlorate cleanup pattern more generic to cover all halogenates;
2016-04-01 07:54:32 +02:00
MolPickler.cpp
Fixes #713
2015-12-22 07:18:35 +01:00
MolPickler.h
first pass, using google style
2015-11-14 14:58:11 +01:00
MonomerInfo.h
first pass, using google style
2015-11-14 14:58:11 +01:00
new_canon.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
new_canon.h
remove wave of warnings
2016-03-30 13:09:59 +02:00
PeriodicTable.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
PeriodicTable.h
first pass, using google style
2015-11-14 14:58:11 +01:00
QueryAtom.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
QueryAtom.h
first pass, using google style
2015-11-14 14:58:11 +01:00
QueryBond.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
QueryBond.h
first pass, using google style
2015-11-14 14:58:11 +01:00
QueryOps.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
QueryOps.h
Fixes exception when using gcc 4.1 or earlier (RHEL5 default compiler)
2016-04-01 11:02:35 -04:00
querytest.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
RDKitBase.h
update copyright statements
2010-09-26 17:04:37 +00:00
RDKitQueries.h
first pass, using google style
2015-11-14 14:58:11 +01:00
regress.txt
initial import
2006-05-06 22:20:08 +00:00
Renumber.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
resMolSupplierTest.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Resonance.cpp
- fixed a couple of compilation warnings in Resonance.cpp/Resonance.h
2015-12-16 17:33:22 +00:00
Resonance.h
- fixed a couple of compilation warnings in Resonance.cpp/Resonance.h
2015-12-16 17:33:22 +00:00
RingInfo.cpp
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
RingInfo.h
first pass, using google style
2015-11-14 14:58:11 +01:00
Rings.h
first pass, using google style
2015-11-14 14:58:11 +01:00
ROMol.cpp
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
ROMol.h
Fixes #760
2016-03-23 13:04:41 +01:00
RWMol.cpp
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
RWMol.h
first pass, using google style
2015-11-14 14:58:11 +01:00
SanitException.h
first pass, using google style
2015-11-14 14:58:11 +01:00
sanitTest.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
test1.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
test_list.py
get the new lapack-free version working on windows
2009-10-31 05:24:15 +00:00
testCanon.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
testChirality.cpp
Fixes #803
2016-03-09 05:05:33 +01:00
testPickler.cpp
add a test for #713
2015-12-23 05:31:37 +01:00
UnitTestQueryMol.py
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00