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rdkit/Code/GraphMol
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Paolo Tosco c5dc6cc258 A few improvements to SubstructLibrary (#3557) 
* - enable SubstructLibrary to build without threading support
- enforce consistency across single- and multi-threaded runs
- improve performance on single-threaded runs avoiding overhead of spawning threads
- consolidate internalCountMatches and internalGetMatches into one function to reduce code duplication
- fix a bug in Python CountMatches whjich would run on 1000 threads

* reverted Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp as it is now in its own PR (#3558)

* - added missing cast
- removed unnecessary std::make_move_iterator
- added Brian's test

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2020-11-18 16:07:34 -05:00
..
Abbreviations
Fixes a number of issues flagged by clang (#3498)
2020-10-15 15:03:34 +02:00
Basement/FeatTrees
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
ChemReactions
Fixes a number of issues flagged by clang (#3498)
2020-10-15 15:03:34 +02:00
ChemTransforms
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
CIPLabeler
Updated code for chirality perception (#3324)
2020-09-02 15:00:29 +02:00
Depictor
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Deprotect
[WIP] Deprotection Library (#3294)
2020-09-11 05:35:36 +02:00
Descriptors
Fixes #3511 (#3513)
2020-10-21 17:31:31 +02:00
DistGeomHelpers
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
FileParsers
Mem checkup & fixes (#3510)
2020-11-09 12:08:36 -05:00
FilterCatalog
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Fingerprints
add a version for the pattern fingerprint (#3496)
2020-10-15 15:33:19 +02:00
FMCS
fixes #3458 (#3472)
2020-10-08 06:22:22 +02:00
ForceFieldHelpers
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
FragCatalog
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
libs
Unset executable flag
2019-10-10 20:18:43 +09:00
MMPA
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
MolAlign
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
MolCatalog
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
MolChemicalFeatures
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
MolDraw2D
legend_height_ should be preserved after drawing the molecule (#3520)
2020-10-27 06:35:05 +01:00
MolEnumerator
Fixes a number of issues flagged by clang (#3498)
2020-10-15 15:03:34 +02:00
MolHash
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
MolInterchange
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
MolStandardize
Added support for isotopic Hs to TautomerEnumerator (#3502)
2020-10-19 13:42:51 +02:00
MolTransforms
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
PartialCharges
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
ReducedGraphs
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
RGroupDecomposition
Fixes an RGD issue with cores having dummies adjacent to R-group labels (#3551)
2020-11-09 08:07:43 -05:00
ScaffoldNetwork
- add #ifdef to enable building ScaffoldNetwork with no Boost serialization support (#3538)
2020-11-08 12:42:03 +01:00
ShapeHelpers
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
SLNParse
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
SmilesParse
Add support for abbreviations (#3406)
2020-09-28 17:09:46 -04:00
StructChecker
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Subgraphs
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Substruct
Fixes #3403 (#3405)
2020-09-10 08:11:47 +02:00
SubstructLibrary
A few improvements to SubstructLibrary (#3557)
2020-11-18 16:07:34 -05:00
TautomerQuery
Some work on TautomerEnumerator (#3327)
2020-09-24 17:00:03 -04:00
test_data
Sgroup (#3390)
2020-09-09 04:59:08 +02:00
testExecs
Unset executable flag
2019-10-10 20:18:43 +09:00
Trajectory
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Wrap
Fixes #3553 (#3554)
2020-11-09 08:06:14 -05:00
AddHs.cpp
Fixes a number of issues flagged by clang (#3498)
2020-10-15 15:03:34 +02:00
AdjustQuery.cpp
Fixes for aromatic bond fuzzy queries (#3328)
2020-08-10 05:00:19 +02:00
Aromaticity.cpp
Improve performance of aromaticity detection for large molecules (#3253)
2020-08-13 05:57:16 +02:00
Atom.cpp
fix problem with H+ caused by #3473 (#3503)
2020-10-19 12:45:00 -04:00
Atom.h
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +01:00
atomic_data.cpp
Fixes #3531 (#3545)
2020-11-08 07:17:37 +01:00
atomic_data.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
AtomIterators.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
AtomIterators.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
Bond.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Bond.h
Fixes #2450 (#2457)
2019-05-22 09:23:44 -04:00
BondIterators.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
BondIterators.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
bulktest.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
Canon.cpp
Cleanup warnings from clang-10 (#3238)
2020-06-19 17:16:22 -04:00
Canon.h
Modernization: use nullptr (#3143)
2020-05-25 09:40:01 +02:00
catch_adjustquery.cpp
Fixes a number of issues flagged by clang (#3498)
2020-10-15 15:03:34 +02:00
catch_chirality.cpp
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
catch_graphmol.cpp
Mem checkup & fixes (#3510)
2020-11-09 12:08:36 -05:00
catch_main.cpp
Parse and handle the stereoCare or STBOX flags in CTABs (#2917)
2020-02-03 15:55:57 -05:00
catch_sgroups.cpp
add methods to allow the following properties from SubstanceGroups to be cleared: (#3547)
2020-11-03 12:02:25 -05:00
Chirality.cpp
Updated code for chirality perception (#3324)
2020-09-02 15:00:29 +02:00
Chirality.h
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
CMakeLists.txt
Add support for abbreviations (#3406)
2020-09-28 17:09:46 -04:00
Conformer.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Conformer.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
ConjugHybrid.cpp
Stop trying to assign hybridization to actinides (#3281)
2020-07-25 05:04:54 +02:00
cptest.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
details.h
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
FindRings.cpp
Sped up SSSR by not storing every path back to root (#3333)
2020-08-15 06:00:40 +02:00
FindStereo.cpp
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
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
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
itertest.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
Kekulize.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Matrices.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
memtest1.cpp
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
MolBundle.h
Support enumerating some mol file features into MolBundles (#3257)
2020-07-11 12:54:23 +02:00
MolDiscriminators.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
MolOps.cpp
Fix undefined behavior in testCoordGen test (#3495)
2020-10-17 04:26:13 +02:00
MolOps.h
Add better support for isotopic Hs to removeHs() and addHs() (#3396)
2020-09-24 05:09:42 +02:00
molopstest.cpp
Add better support for isotopic Hs to removeHs() and addHs() (#3396)
2020-09-24 05:09:42 +02:00
MolPickler.cpp
more bug fixes and cleanups from fuzz testing (#3339)
2020-08-17 06:51:24 +02:00
MolPickler.h
more bug fixes and cleanups from fuzz testing (#3339)
2020-08-17 06:51:24 +02:00
MonomerInfo.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
new_canon.cpp
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
new_canon.h
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
PeriodicTable.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
PeriodicTable.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
QueryAtom.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
QueryAtom.h
Fixes #3388 (#3389)
2020-09-04 12:38:25 -04:00
QueryBond.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
QueryBond.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
QueryOps.cpp
Fixes a couple of query-related bugs (#3398)
2020-09-17 08:16:43 +02:00
QueryOps.h
Expanded support for CXSMILES features (#3292)
2020-07-25 05:06:08 +02:00
querytest.cpp
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +01:00
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
Unset executable flag
2019-10-10 20:18:43 +09:00
Renumber.cpp
Fixes #1735 (#1743)
2018-02-15 05:39:02 +01:00
resMolSupplierTest.cpp
- fixed #3349 (#3354)
2020-09-02 04:51:20 +02:00
Resonance.cpp
Mem checkup & fixes (#3510)
2020-11-09 12:08:36 -05:00
Resonance.h
- fixed #3349 (#3354)
2020-09-02 04:51:20 +02:00
RingInfo.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
RingInfo.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
Rings.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
ROMol.cpp
Small bug fixes and cleanups from fuzz testing (#3299)
2020-07-22 16:57:31 +02:00
ROMol.h
ROMol: add inline impl for common getNumAtoms call (#3469)
2020-10-11 08:02:58 +02:00
RWMol.cpp
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
RWMol.h
Fixes #2144 (#2147)
2018-11-18 10:41:33 -05:00
SanitException.h
Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)
2020-04-01 14:30:07 +02:00
sanitTest.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
StereoGroup.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
StereoGroup.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
SubstanceGroup.cpp
Small bug fixes and cleanups from fuzz testing (#3299)
2020-07-22 16:57:31 +02:00
SubstanceGroup.h
add methods to allow the following properties from SubstanceGroups to be cleared: (#3547)
2020-11-03 12:02:25 -05:00
test1.cpp
Fixes a couple of query-related bugs (#3398)
2020-09-17 08:16:43 +02:00
test-valgrind.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
testChirality.cpp
Updated code for chirality perception (#3324)
2020-09-02 15:00:29 +02:00
testMolBundle.cpp
Support enumerating some mol file features into MolBundles (#3257)
2020-07-11 12:54:23 +02:00
testPickler.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
testPicklerGlobalSettings.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
testSGroup.cpp
Allow SubstanceGroups to survive molecule edits (#3170)
2020-05-19 17:35:08 +02:00
UnitTestQueryMol.py
Remove a bunch of Python2-related warts (#2315)
2019-03-06 20:43:49 -05:00