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ba157fd3975dcbad75cf11c8cd3091f2de3053a9
rdkit/Code/GraphMol
History
Greg Landrum ba157fd397 Fixes #1869 (#1961) 
Fixes #1955
2018-07-18 09:06:21 +02:00
..
Basement/FeatTrees
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
ChemReactions
Fixes #1869 (#1961)
2018-07-18 09:06:21 +02:00
ChemTransforms
Addresses several minor warning messages during the build (#1935)
2018-06-26 13:57:22 -07:00
Depictor
Add an auto-populated file with cmake config options (#1874)
2018-06-09 05:41:28 +02:00
Descriptors
Custom property VSA (#1884)
2018-06-21 05:56:49 +02:00
DistGeomHelpers
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
FileParsers
Fixes #1950 (#1958)
2018-07-17 09:11:02 -04:00
FilterCatalog
Addresses several minor warning messages during the build (#1935)
2018-06-26 13:57:22 -07:00
Fingerprints
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
FMCS
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
ForceFieldHelpers
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
FragCatalog
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
libs
initial import
2006-05-06 22:20:08 +00:00
MMPA
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolAlign
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolCatalog
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolChemicalFeatures
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolDraw2D
Add an auto-populated file with cmake config options (#1874)
2018-06-09 05:41:28 +02:00
MolDrawing
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolHash
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolInterchange
Add initial Maestro format Supplier using maeparser library (#1872)
2018-06-02 12:24:03 +02:00
MolTransforms
Fixes #1908 (#1912)
2018-06-14 18:40:10 -04:00
PartialCharges
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
ReducedGraphs
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
RGroupDecomposition
Addresses several minor warning messages during the build (#1935)
2018-06-26 13:57:22 -07:00
ShapeHelpers
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
SLNParse
Fix for matchOnlyAtRgroups to allow H replacements as well (#1871)
2018-05-21 05:37:15 +02:00
SmilesParse
Fixes #1906 (#1956)
2018-07-17 04:45:29 +02:00
StructChecker
Addresses several minor warning messages during the build (#1935)
2018-06-26 13:57:22 -07:00
Subgraphs
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Substruct
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
SubstructLibrary
Fix embarassing bug, check the counter each iteration not just after searching (#1939)
2018-06-29 09:02:34 -07:00
test_data
Fixes #1936 (#1945)
2018-07-05 11:53:54 -04:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Trajectory
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Wrap
Fixes #1943 (#1954)
2018-07-16 10:27:08 -04:00
AddHs.cpp
Addresses several minor warning messages during the build (#1935)
2018-06-26 13:57:22 -07:00
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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
atomic_data.cpp
Fixes #1668 (#1669)
2017-12-21 05:45:24 +01:00
atomic_data.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
bulktest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Chirality.cpp
Addresses several minor warning messages during the build (#1935)
2018-06-26 13:57:22 -07:00
Chirality.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
CMakeLists.txt
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Conformer.cpp
Merge branch 'master' into modern_cxx
2017-10-05 05:58:38 +02:00
Conformer.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
details.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
hanoitest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
itertest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolBundle.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolOps.h
Fixes #1943 (#1954)
2018-07-16 10:27:08 -04:00
molopstest.cpp
Fixes #1943 (#1954)
2018-07-16 10:27:08 -04:00
MolPickler.cpp
Some optimization of the queries constructed from SMARTS (#1940)
2018-06-30 20:22:06 -04:00
MolPickler.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MonomerInfo.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
new_canon.cpp
Fixes #1735 (#1743)
2018-02-15 05:39:02 +01:00
new_canon.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
PeriodicTable.cpp
Switch from boost::thread to std::thread (#1745)
2018-02-22 03:43:07 +01:00
PeriodicTable.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
QueryOps.cpp
Some optimization of the queries constructed from SMARTS (#1940)
2018-06-30 20:22:06 -04:00
QueryOps.h
Some optimization of the queries constructed from SMARTS (#1940)
2018-06-30 20:22:06 -04:00
querytest.cpp
Some optimization of the queries constructed from SMARTS (#1940)
2018-06-30 20:22:06 -04:00
RDKitBase.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
RDKitQueries.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Resonance.cpp
Fix for issue #1730 (#1792)
2018-03-25 06:38:34 +02:00
Resonance.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Rings.h
Fix github1928 (#1946)
2018-07-14 12:32:38 -04:00
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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
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
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
SanitException.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
sanitTest.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
test1.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
test_list.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00
test-valgrind.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testCanon.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testChirality.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testMolBundle.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testPickler.cpp
Some optimization of the queries constructed from SMARTS (#1940)
2018-06-30 20:22:06 -04:00
testPicklerGlobalSettings.cpp
Addresses several minor warning messages during the build (#1935)
2018-06-26 13:57:22 -07:00
UnitTestQueryMol.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00