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Release_2018_09
rdkit/Code/GraphMol
History
Greg Landrum 8c6a5b4286 remove a test that does not work on the release branch
2019-03-26 13:52:03 +01:00
..
Basement/FeatTrees
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
ChemReactions
Fixes #2209 - testEnumeration on 32bit systems (#2226)
2019-03-26 11:23:26 +01:00
ChemTransforms
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
Depictor
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
Descriptors
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
DistGeomHelpers
move the test to molopstest
2019-03-16 14:33:14 +01:00
FileParsers
Fixes #2229 (#2235)
2019-02-21 08:10:44 +01:00
FilterCatalog
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
Fingerprints
Changes to the convenience functions for the new fingerprinter (#2119)
2018-10-18 20:20:35 +02:00
FMCS
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
ForceFieldHelpers
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
FragCatalog
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
libs
initial import
2006-05-06 22:20:08 +00:00
MMPA
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
MolAlign
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
MolCatalog
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
MolChemicalFeatures
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
MolDraw2D
Fixes #2149 (#2150)
2018-11-14 04:57:12 +01:00
MolHash
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
MolInterchange
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
MolStandardize
Fixes #2346 (#2347)
2019-03-26 11:29:12 +01:00
MolTransforms
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
PartialCharges
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
ReducedGraphs
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
RGroupDecomposition
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
ShapeHelpers
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
SLNParse
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
SmilesParse
remove a test that does not work on the release branch
2019-03-26 13:52:03 +01:00
StructChecker
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
Subgraphs
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
Substruct
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
SubstructLibrary
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
test_data
Fixes #2224 (#2234)
2019-02-21 08:09:51 +01:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Trajectory
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
Wrap
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
AddHs.cpp
Fixes #2224 (#2234)
2019-02-21 08:09:51 +01:00
AdjustQuery.cpp
Fixes #1943 (#1954)
2018-07-16 10:27:08 -04:00
Aromaticity.cpp
Fix github1928 (#1946)
2018-07-14 12:32:38 -04:00
Atom.cpp
run clang-format with c++-11 style over that
2017-04-22 17:19:10 +02:00
Atom.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
atomic_data.cpp
Fixes #1668 (#1669)
2017-12-21 05:45:24 +01:00
atomic_data.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
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
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
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
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
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
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
bulktest.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
Canon.cpp
Fix #2042 allowing python/c++ randomizer smiles generator (#2059)
2018-10-08 11:09:42 +02:00
Canon.h
Fix #2042 allowing python/c++ randomizer smiles generator (#2059)
2018-10-08 11:09:42 +02:00
catch_tests.cpp
Fix #2148 and #2244 (#2275)
2019-03-26 11:22:18 +01:00
Chirality.cpp
Fix #2148 and #2244 (#2275)
2019-03-26 11:22:18 +01:00
Chirality.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
CMakeLists.txt
Remove the MolDrawing code (#2111)
2018-10-11 12:43:37 -04:00
Conformer.cpp
Merge branch 'master' into modern_cxx
2017-10-05 05:58:38 +02:00
Conformer.h
Fix 2D/3D interpretation of V2000 ctabs (#2083)
2018-10-03 21:05:33 +02:00
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
Fixes #2144 (#2147)
2019-02-21 07:58:00 +01:00
details.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
FindRings.cpp
Fixes #299 (#2100)
2018-10-11 17:24:15 -04:00
GraphMol.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
GraphMol.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
hanoitest.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
itertest.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
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
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
MolBundle.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
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
correct mistake in halogen cleanup and add test cases, fix for #2020 (#2021)
2018-09-05 16:13:50 +02:00
MolOps.h
Fixes #2224 (#2234)
2019-02-21 08:09:51 +01:00
molopstest.cpp
Fix #2148 and #2244 (#2275)
2019-03-26 11:22:18 +01:00
MolPickler.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
MolPickler.h
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
MonomerInfo.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
new_canon.cpp
Fixes #1735 (#1743)
2018-02-15 05:39:02 +01:00
new_canon.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
PeriodicTable.cpp
Switch from boost::thread to std::thread (#1745)
2018-02-22 03:43:07 +01:00
PeriodicTable.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
QueryAtom.cpp
Fixes #2299 (#2300)
2019-03-26 11:27:53 +01:00
QueryAtom.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
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
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
QueryOps.cpp
Some optimization of the queries constructed from SMARTS (#1940)
2018-06-30 20:22:06 -04:00
QueryOps.h
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
querytest.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
RDKitBase.h
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
RDKitQueries.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
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
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
Resonance.cpp
Fix for issue #1730 (#1792)
2018-03-25 06:38:34 +02:00
Resonance.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
RingInfo.cpp
a number of other small changes from manually reviewing the PR
2017-04-22 17:24:57 +02:00
RingInfo.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
Rings.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
ROMol.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
ROMol.h
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
RWMol.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
RWMol.h
Fixes #2144 (#2147)
2019-02-21 07:58:00 +01:00
SanitException.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
sanitTest.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
StereoGroup.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
StereoGroup.h
add export flags for the MolStandardize library (#2072)
2018-09-29 07:43:07 +02:00
test1.cpp
Fix #2225 (#2228)
2019-02-21 08:10:21 +01:00
test_list.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00
test-valgrind.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
testCanon.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
testChirality.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
testMolBundle.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
testPickler.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
testPicklerGlobalSettings.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
UnitTestQueryMol.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00