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2aed95bcf4dc2aba6cde8df46567a4179f7eba6b
rdkit/Code/GraphMol
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Greg Landrum 2aed95bcf4 Add definition of MolFragmentToCXSmiles (#2307) 
* Add definition of MolFragmentToCXSmiles

* expose MolToCXSmiles and MolFragmentToCXSmiles to python

* improve a test
2019-03-05 08:16:06 -05:00
..
Basement/FeatTrees
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
ChemReactions
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
ChemTransforms
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
Depictor
Update build rules for coorgen & maeparser (#2184)
2019-01-06 06:28:00 +00:00
Descriptors
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
DistGeomHelpers
Fixes #2246 (#2248)
2019-02-04 10:32:33 -05:00
FileParsers
support reading/writing atom props from SD files (#2297)
2019-03-03 13:17:13 -05:00
FilterCatalog
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
Fingerprints
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
FMCS
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
ForceFieldHelpers
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
FragCatalog
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
libs
initial import
2006-05-06 22:20:08 +00:00
MMPA
Rename the #define _DEBUG to MMPA_DEBUG as _DEBUG is defined bu MSVC whenever a Debug build is specifed, but that is not the intention here. (#2140)
2018-11-15 07:47:13 +01:00
MolAlign
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
MolCatalog
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
MolChemicalFeatures
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
MolDraw2D
Improve interactivity of output SVG (#2253)
2019-02-15 15:41:10 -05:00
MolHash
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
MolInterchange
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
MolStandardize
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
MolTransforms
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
PartialCharges
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
ReducedGraphs
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
RGroupDecomposition
RGroupDecomposition fixes, keep userLabels more robust onlyMatchAtRGroups (#2202)
2019-01-02 17:57:34 +00:00
ShapeHelpers
ShapeTverskyIndex python function (#2156)
2018-11-08 07:42:10 -06:00
SLNParse
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
SmilesParse
Add definition of MolFragmentToCXSmiles (#2307)
2019-03-05 08:16:06 -05:00
StructChecker
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
Subgraphs
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
Substruct
Add options for substructure searching (#2254)
2019-02-08 09:10:10 -05:00
SubstructLibrary
Add serialization to SubstructLibrary (#2295)
2019-03-02 16:31:40 +01:00
test_data
Fixes #2224 (#2234)
2019-01-21 11:31:02 -05:00
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
Add definition of MolFragmentToCXSmiles (#2307)
2019-03-05 08:16:06 -05:00
AddHs.cpp
Fixes #2224 (#2234)
2019-01-21 11:31:02 -05:00
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
Fixes #2258 (#2286)
2019-02-22 07:30:31 -07:00
Atom.h
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
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
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +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
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
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
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
Canon.h
Fix #2042 allowing python/c++ randomizer smiles generator (#2059)
2018-10-08 11:09:42 +02:00
catch_sgroups.cpp
Support for parsing/writing SGroups in SD Mol files. (#2138)
2019-01-22 15:42:27 +01:00
catch_tests.cpp
Fixes #2258 (#2286)
2019-02-22 07:30:31 -07:00
Chirality.cpp
Fix #2148 and #2244 (#2275)
2019-02-21 08:03:28 -07:00
Chirality.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
CMakeLists.txt
Support for parsing/writing SGroups in SD Mol files. (#2138)
2019-01-22 15:42:27 +01:00
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)
2018-11-18 10:41:33 -05:00
details.h
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
FindRings.cpp
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
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
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
itertest.cpp
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
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
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
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
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
molopstest.cpp
Fix #2148 and #2244 (#2275)
2019-02-21 08:03:28 -07:00
MolPickler.cpp
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
MolPickler.h
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
MonomerInfo.h
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
new_canon.cpp
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
new_canon.h
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
PeriodicTable.cpp
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
PeriodicTable.h
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
QueryAtom.cpp
Fixes #2299 (#2300)
2019-03-01 13:22:01 -05:00
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
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
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
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
Resonance.cpp
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
Resonance.h
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
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
Support for parsing/writing SGroups in SD Mol files. (#2138)
2019-01-22 15:42:27 +01:00
ROMol.h
Added exports (#2242)
2019-01-25 04:38:13 +01:00
RWMol.cpp
Support for parsing/writing SGroups in SD Mol files. (#2138)
2019-01-22 15:42:27 +01:00
RWMol.h
Fixes #2144 (#2147)
2018-11-18 10:41:33 -05:00
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
Sgroup.cpp
Support for parsing/writing SGroups in SD Mol files. (#2138)
2019-01-22 15:42:27 +01:00
Sgroup.h
Added exports (#2242)
2019-01-25 04:38:13 +01:00
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)
2019-01-17 11:44:23 -05:00
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
Fixes #2266 (#2269)
2019-02-15 10:35:09 -05:00
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
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
testPicklerGlobalSettings.cpp
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
testSGroup.cpp
Support for parsing/writing SGroups in SD Mol files. (#2138)
2019-01-22 15:42:27 +01:00
UnitTestQueryMol.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00