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rdkit/Code/GraphMol
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Greg Landrum c6e906bc53 Fixes #750
2016-01-29 06:05:10 +01:00
..
Basement/FeatTrees
first pass, using google style
2015-11-14 14:58:11 +01:00
ChemReactions
Expose generateOneProductSet, initProduct and rename the latter to convertTemplateToMol.
2016-01-27 11:14:50 -05:00
ChemTransforms
first pass, using google style
2015-11-14 14:58:11 +01:00
Depictor
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +01:00
Descriptors
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +01:00
DistGeomHelpers
remove some duplicated code
2015-12-16 14:36:59 +01:00
FileParsers
Adds more extensive tests (recursion, multithreading)
2016-01-20 17:09:58 -05:00
FilterCatalog
move the boost serialization configuration to the global cmakelists.txt
2015-12-04 06:13:17 +01:00
Fingerprints
"document" the magic constants
2015-12-18 15:08:22 +01:00
FMCS
normalize line endings on testFMCS_Unit.cpp
2016-01-20 08:51:44 -05:00
ForceFieldHelpers
first pass, using google style
2015-11-14 14:58:11 +01:00
FragCatalog
first pass, using google style
2015-11-14 14:58:11 +01:00
libs
initial import
2006-05-06 22:20:08 +00:00
MMPA
replace std::map::at with std::map::operator[]
2016-01-12 20:53:22 +01:00
MolAlign
clean up a couple of missed files
2015-12-03 06:01:09 +01:00
MolCatalog
first pass, using google style
2015-11-14 14:58:11 +01:00
MolChemicalFeatures
first pass, using google style
2015-11-14 14:58:11 +01:00
MolDraw2D
first pass, using google style
2015-11-14 14:58:11 +01:00
MolDrawing
first pass, using google style
2015-11-14 14:58:11 +01:00
MolHash
first pass, using google style
2015-11-14 14:58:11 +01:00
MolTransforms
clean up a couple of missed files
2015-12-03 06:01:09 +01:00
PartialCharges
first pass, using google style
2015-11-14 14:58:11 +01:00
ReducedGraphs
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +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
first pass, using google style
2015-11-14 14:58:11 +01:00
SmilesParse
passes all tests except FMCS
2015-12-13 17:18:36 +01:00
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
RDKit learns how to filter PAINS/BRENK/ZINC/NIH via FilterCatalog
2015-07-14 10:31:31 -04:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Wrap
Fixes #750
2016-01-29 06:05:10 +01:00
AddHs.cpp
Fixes #717
2016-01-06 03:45:14 +01:00
AdjustQuery.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Aromaticity.cpp
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
Atom.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
Atom.h
Adds overloads to properly convert to the unsigned int API calls
2015-11-29 17:53:20 -05:00
atomic_data.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
atomic_data.h
first pass, using google style
2015-11-14 14:58:11 +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
drop the explicit "false" in setProp
2016-01-06 04:55:50 +01:00
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
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
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
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
Adds rdcasts where appropriate
2015-11-29 17:52:27 -05:00
MolOps.h
first pass, using google style
2015-11-14 14:58:11 +01:00
molopstest.cpp
Fixes #717
2016-01-06 03:45:14 +01:00
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
first pass, using google style
2015-11-14 14:58:11 +01:00
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
first pass, using google style
2015-11-14 14:58:11 +01:00
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
Adds overloads to properly convert to the unsigned int API calls
2015-11-29 17:53:20 -05:00
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
first pass, using google style
2015-11-14 14:58:11 +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