rdkit

Basement/FeatTrees

first pass, using google style

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

ChemReactions

a bit of adaptation to the status of the release branch

2018-07-18 10:07:22 +02:00

ChemTransforms

Start using "*" instead of "[*]" in SMILES (#1788 )

2018-03-23 15:52:52 -04:00

Depictor

Integrate Coordgen (#1708 )

2018-02-15 05:36:03 +01:00

Descriptors

Switch from boost::thread to std::thread (#1745 )

2018-02-22 03:43:07 +01:00

DistGeomHelpers

Fixes #1990 (#1992 )

2018-08-14 01:56:24 +02:00

FileParsers

fixes #2000 (#2001 )

2018-08-14 01:23:10 +02:00

FilterCatalog

builds on ubuntu 18.04 (#1858 )

2018-05-13 16:35:32 +02:00

Fingerprints

Fixes #1793 (#1795 )

2018-04-02 05:02:15 +02:00

FMCS

Allow types.h to be included in applications that use /D_USE_MATH_DEFINES (#1846 )

2018-05-13 16:36:15 +02:00

ForceFieldHelpers

Switch from boost::thread to std::thread (#1745 )

2018-02-22 03:43:07 +01:00

FragCatalog

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

libs

initial import

2006-05-06 22:20:08 +00:00

MMPA

replace the usage of rdk_auto_ptr with std::unique_ptr (#1752 )

2018-02-14 19:49:47 -05:00

MolAlign

Switch from boost::thread to std::thread (#1745 )

2018-02-22 03:43:07 +01:00

MolCatalog

clang-tidy output

2017-04-22 17:09:24 +02:00

MolChemicalFeatures

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

MolDraw2D

Fixes #1829 (#1830 )

2018-04-20 08:13:12 +02:00

MolDrawing

Partial support for reading CXSMILES (#1237 )

2017-01-31 13:50:36 -05:00

MolHash

replace the usage of rdk_auto_ptr with std::unique_ptr (#1752 )

2018-02-14 19:49:47 -05:00

MolInterchange

Support for a JSON-based molecule interchange format (#1798 )

2018-04-02 05:12:03 +02:00

MolTransforms

Integrate Coordgen (#1708 )

2018-02-15 05:36:03 +01:00

PartialCharges

Support for a JSON-based molecule interchange format (#1798 )

2018-04-02 05:12:03 +02:00

ReducedGraphs

Start using "*" instead of "[*]" in SMILES (#1788 )

2018-03-23 15:52:52 -04:00

RGroupDecomposition

Fix for matchOnlyAtRgroups to allow H replacements as well (#1871 )

2018-07-18 08:28:53 +02:00

ShapeHelpers

add Tversky index calculation for shapes (#1777 )

2018-03-24 08:33:30 +01:00

SLNParse

Fix for matchOnlyAtRgroups to allow H replacements as well (#1871 )

2018-07-18 08:28:53 +02:00

SmilesParse

update expected results

2018-08-14 06:56:05 +02:00

StructChecker

patch from Roger (#1856 )

2018-05-13 16:35:08 +02:00

Subgraphs

Fixes #1756 (#1757 )

2018-02-22 03:43:46 +01:00

Substruct

Switch from boost::thread to std::thread (#1745 )

2018-02-22 03:43:07 +01:00

SubstructLibrary

Fix embarassing bug, check the counter each iteration not just after searching (#1939 )

2018-07-18 08:35:59 +02:00

test_data

Fixes #1936 (#1945 )

2018-07-18 08:42:20 +02:00

testExecs

initial import

2006-05-06 22:20:08 +00:00

Trajectory

Integrate Coordgen (#1708 )

2018-02-15 05:36:03 +01:00

Wrap

Fixes #1924 (#1953 )

2018-07-18 08:46:16 +02:00

AddHs.cpp

minor oversight in fix for #1810 (#1816 )

2018-04-11 09:42:11 +02:00

AdjustQuery.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

Aromaticity.cpp

Fix github1928 (#1946 )

2018-08-14 01:56:04 +02:00

Atom.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

Atom.h

Use uint32 atom and bond indices (#1742 )

2018-02-10 09:43:49 +01:00

atomic_data.cpp

Fixes #1668 (#1669 )

2017-12-21 05:45:24 +01:00

atomic_data.h

Fixes #694

2016-02-16 15:38:02 +01:00

AtomIterators.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

AtomIterators.h

Fix/github1366 (#1382 )

2017-03-28 16:01:36 -04:00

blah

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

blah.hpp

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629 )

2017-11-15 06:53:31 +01:00

Bond.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

Bond.h

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

BondIterators.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

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

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

Canon.h

Partial support for reading CXSMILES (#1237 )

2017-01-31 13:50:36 -05:00

Chirality.cpp

Fixes Issue 1614 (#1781 )

2018-04-01 17:48:36 +02:00

Chirality.h

first pass, using google style

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

CMakeLists.txt

Support for a JSON-based molecule interchange format (#1798 )

2018-04-02 05:12:03 +02:00

Conformer.cpp

Merge branch 'master' into modern_cxx

2017-10-05 05:58:38 +02:00

Conformer.h

Fixes missing rdcast (caused infinite recursion)

2015-11-29 20:33:09 -05:00

ConjugHybrid.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

cptest.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

details.h

Use uint32 atom and bond indices (#1742 )

2018-02-10 09:43:49 +01:00

FindRings.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -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

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

itertest.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

Kekulize.cpp

Fixes #1703 (#1714 )

2018-01-08 20:06:42 -05:00

Matrices.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

memtest1.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

MolBundle.h

Cleanup a bunch of compiler warnings (#1697 )

2017-12-22 12:59:52 +01:00

MolDiscriminators.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

MolOps.cpp

Fix/github1810 (#1811 )

2018-04-11 04:48:16 +02:00

MolOps.h

Fixes #1924 (#1953 )

2018-07-18 08:46:16 +02:00

molopstest.cpp

Fixes #1990 (#1992 )

2018-08-14 01:56:24 +02:00

MolPickler.cpp

Switch from boost::thread to std::thread (#1745 )

2018-02-22 03:43:07 +01:00

MolPickler.h

another clang-format run

2017-10-12 06:42:15 +02:00

MonomerInfo.h

first pass, using google style

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

new_canon.cpp

Fixes #1735 (#1743 )

2018-02-15 05:39:02 +01:00

new_canon.h

Fixes github1567 (#1576 )

2017-09-19 08:04:18 -04:00

PeriodicTable.cpp

Switch from boost::thread to std::thread (#1745 )

2018-02-22 03:43:07 +01:00

PeriodicTable.h

Fixes #381 (#924 )

2016-05-30 19:58:39 -04:00

QueryAtom.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

QueryAtom.h

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

QueryBond.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

QueryBond.h

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

QueryOps.cpp

Support some cactvs extensions to SMARTS (#1704 )

2018-01-04 12:00:39 -05:00

QueryOps.h

Fix for matchOnlyAtRgroups to allow H replacements as well (#1871 )

2018-07-18 08:28:53 +02:00

querytest.cpp

Integrate Coordgen (#1708 )

2018-02-15 05:36:03 +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

Fixes #1735 (#1743 )

2018-02-15 05:39:02 +01:00

resMolSupplierTest.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

Resonance.cpp

Fix for issue #1730 (#1792 )

2018-03-25 06:38:34 +02:00

Resonance.h

- fixed a couple of compilation warnings in Resonance.cpp/Resonance.h

2015-12-16 17:33:22 +00:00

RingInfo.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

RingInfo.h

first pass, using google style

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

Rings.h

Fix github1928 (#1946 )

2018-08-14 01:56:04 +02:00

ROMol.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713 )

2018-01-07 14:19:47 -05:00

ROMol.h

Stop dereferencing end() iterators (#1748 )

2018-02-22 03:43:28 +01:00

RWMol.cpp

Fixes #1990 (#1992 )

2018-08-14 01:56:24 +02:00

RWMol.h

RWMol::destroy now calls ROMol::iniMol (#1844 )

2018-05-13 16:36:39 +02:00

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

RWMol::destroy now calls ROMol::iniMol (#1844 )

2018-05-13 16:36:39 +02:00

test_list.py

Issue1071/yapf (#1078 )

2016-09-23 04:58:46 +02:00

test-valgrind.cpp

Stop dereferencing end() iterators (#1748 )

2018-02-22 03:43:28 +01:00

testCanon.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

testChirality.cpp

Fixes Issue 1614 (#1781 )

2018-04-01 17:48:36 +02:00

testMolBundle.cpp

Add a MolBundle class (#1537 )

2017-09-11 13:04:58 -04:00

testPickler.cpp

Allows CIS/TRANS double bonds to be de-pickled (#1710 ) (#1711 )

2018-01-21 07:18:26 +01:00

testPicklerGlobalSettings.cpp

Dev/pickle properties (#1277 )

2017-02-09 16:06:01 +01:00

UnitTestQueryMol.py

Issue1071/yapf (#1078 )

2016-09-23 04:58:46 +02:00