rdkit

Basement/FeatTrees

first pass, using google style

2015-11-14 14:58:11 +01:00

ChemReactions

Renames i to scaffold_atom_idx which is more understandable

2016-01-03 20:42:43 -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

hack to build on windows

2015-12-21 17:35:16 +01:00

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

fix line endings

2016-01-18 04:28:37 +01:00

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

Adds GetPropsAsDict to Mol/Atom/Bond

2015-12-21 08:44:59 -05:00

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