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Release_2016_03
rdkit/Code/GraphMol
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Greg Landrum 88e193269d Fixes github #1073 (#1074) 
* Fixes #1073

* add a tests for #1073
2016-10-10 10:21:57 +02:00
..
Basement/FeatTrees
first pass, using google style
2015-11-14 14:58:11 +01:00
ChemReactions
ChemReactions: Bugfix in copy constructor (#996)
2016-08-18 11:40:34 +02:00
ChemTransforms
Fixes #511
2016-03-29 16:56:15 +02:00
Depictor
Fixes github #1073 (#1074)
2016-10-10 10:21:57 +02:00
Descriptors
Merge pull request #870 from bp-kelley/fix/fixes-numrotatablebonds-python
2016-05-16 15:04:44 +02:00
DistGeomHelpers
Support ETKDG from within the SWIG wrappers (#1010)
2016-08-18 11:49:07 +02:00
FileParsers
fixes #1023 (#1027)
2016-10-10 10:17:25 +02:00
FilterCatalog
Fix github #868
2016-08-18 11:46:32 +02:00
Fingerprints
Fix for github874 (#877)
2016-05-16 15:00:22 +02:00
FMCS
FMCS fix for Windows DLLs (#1030)
2016-08-18 12:40:03 +02:00
ForceFieldHelpers
Fixes MMFF94 aromaticity perception and ChemicalForceFields.MMFFHasAllMoleculeParams() (#1007)
2016-08-18 11:48:47 +02:00
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
Fixes #1044 (#1077)
2016-10-10 10:17:59 +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
A variety of drawing-related changes (#986)
2016-08-18 11:39:27 +02:00
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
Fix a typo in smiles.ll
2016-04-13 12:27:00 +02:00
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
Fixes #1051
2016-10-10 10:21:08 +02:00
AddHs.cpp
Fix github #908
2016-08-18 11:47:38 +02:00
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
- added threading support to ResonanceMolSupplier and relevant tests
2015-11-01 23:01:34 +00:00
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
fixes #1023 (#1027)
2016-10-10 10:17:25 +02:00
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
Fixes #962 (#1003)
2016-08-18 11:47:45 +02:00
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
Fixes #962 (#1003)
2016-08-18 11:47:45 +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