Greg Landrum 2174465536 minor oversight in fix for #1810 (#1816)

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

..

Basement/FeatTrees

first pass, using google style

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

ChemReactions

Various small tweaks (#1814)

2018-04-11 04:52:37 +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 #1763 (#1765)

2018-03-09 08:38:26 -05:00

FileParsers

Fixes #1615 (#1797)

2018-04-04 10:43:34 +02:00

FilterCatalog

make the build work even if boost::serialization is disabled (#1767)

2018-03-06 11:47:06 -05:00

Fingerprints

Fixes #1793 (#1795)

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

FMCS

another pass of clang modernize

2017-10-12 06:35:51 +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 Issue 1614 (#1781)

2018-04-01 17:48:36 +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

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

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

ShapeHelpers

add Tversky index calculation for shapes (#1777)

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

SLNParse

switch to using std::regex in the SLN parser (#1746)

2018-02-14 20:54:55 -05:00

SmilesParse

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

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

StructChecker

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

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

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

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

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

test_data

- make bond stereo detection in rings consistent (#1727)

2018-02-01 04:28:10 +01:00

testExecs

initial import

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

Trajectory

Integrate Coordgen (#1708)

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

Wrap

Fix/github1810 (#1811)

2018-04-11 04:48:16 +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 for issue #1730 (#1792)

2018-03-25 06:38:34 +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

Fix/github1810 (#1811)

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

molopstest.cpp

Fix/github1810 (#1811)

2018-04-11 04:48:16 +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

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

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

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

first pass, using google style

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

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

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

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

RWMol.h

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

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

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

Stop dereferencing end() iterators (#1748)

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

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