rdkit

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

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

Descriptors

Fixes missing gcc update for enum class

2016-03-21 21:50:29 -04:00

DistGeomHelpers

remove some duplicated code

2015-12-16 14:36:59 +01:00

FileParsers

document a magic constant

2016-02-15 15:02:54 +01:00

FilterCatalog

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +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

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

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

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

use std::copy

2016-03-10 04:47:31 +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

clean up a couple of missed files

2015-12-03 06:01:09 +01:00

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

Deleted accidentally pushed irrelevant files

2016-02-09 10:18:04 +02:00

SmilesParse

Fixes #766

2016-02-13 05:01:13 +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

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

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

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

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

Fixes #803

2016-03-09 05:05:33 +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

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

Adds rdcasts where appropriate

2015-11-29 17:52:27 -05:00

MolOps.h

fix typo in comments

2016-02-12 05:02:26 +01:00

molopstest.cpp

Merge remote-tracking branch 'origin/master' into fix/Issue694

2016-02-20 02:35:29 +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

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