Greg Landrum e08e0d16d8 first pass, using google style

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..

Basement/FeatTrees

first pass, using google style

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ChemReactions

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ChemTransforms

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Depictor

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Descriptors

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DistGeomHelpers

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FileParsers

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FilterCatalog

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Fingerprints

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FMCS

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ForceFieldHelpers

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FragCatalog

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libs

initial import

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MMPA

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MolAlign

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MolCatalog

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MolChemicalFeatures

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MolDraw2D

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MolDrawing

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MolHash

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MolTransforms

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PartialCharges

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ReducedGraphs

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ShapeHelpers

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SLNParse

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SmilesParse

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Subgraphs

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Substruct

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test_data

RDKit learns how to filter PAINS/BRENK/ZINC/NIH via FilterCatalog

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testExecs

initial import

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Wrap

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AddHs.cpp

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AdjustQuery.cpp

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Aromaticity.cpp

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Atom.cpp

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Atom.h

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atomic_data.cpp

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atomic_data.h

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AtomIterators.cpp

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AtomIterators.h

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Bond.cpp

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Bond.h

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BondIterators.cpp

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BondIterators.h

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bulktest.cpp

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Canon.cpp

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Canon.h

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Chirality.cpp

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Chirality.h

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CMakeLists.txt

- added threading support to ResonanceMolSupplier and relevant tests

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Conformer.cpp

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Conformer.h

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ConjugHybrid.cpp

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cptest.cpp

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details.h

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FindRings.cpp

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GraphMol.cpp

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GraphMol.h

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hanoitest.cpp

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itertest.cpp

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Kekulize.cpp

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Matrices.cpp

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memtest1.cpp

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MolDiscriminators.cpp

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MolOps.cpp

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MolOps.h

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molopstest.cpp

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MolPickler.cpp

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MolPickler.h

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MonomerInfo.h

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new_canon.cpp

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new_canon.h

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PeriodicTable.cpp

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PeriodicTable.h

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QueryAtom.cpp

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QueryAtom.h

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QueryBond.cpp

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QueryBond.h

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QueryOps.cpp

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QueryOps.h

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querytest.cpp

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RDKitBase.h

update copyright statements

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RDKitQueries.h

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regress.txt

initial import

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Renumber.cpp

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resMolSupplierTest.cpp

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Resonance.cpp

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Resonance.h

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RingInfo.cpp

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RingInfo.h

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Rings.h

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ROMol.cpp

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ROMol.h

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RWMol.cpp

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RWMol.h

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SanitException.h

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sanitTest.cpp

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test1.cpp

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test_list.py

get the new lapack-free version working on windows

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testCanon.cpp

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testChirality.cpp

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testPickler.cpp

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UnitTestQueryMol.py

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00