Ric 2afb4fbac4 Mem checkup & fixes (#3510) ...

* fix leak in testConformerParser

* fix leaks in testMultithreadedMolSupplier

* fix leak in catch_graphmol

* pass build type to YAEHMOP

* cleanup fragments in CoordGen minimizeOnly

* fix leaking ConjElectrons stack in res mol supplier

* avoid double delete

* do not delete 'this'; clean ce not added to map

* delete mol if Multithreaded SD readMolProps throws

* fix typo

* fix typo in comment

2020-11-09 12:08:36 -05:00

..

sgroup_test_data

basic handling of XBCORR and XBHEAD (#3242)

2020-06-22 16:54:57 +02:00

test_data

[GSoC-2020] Generalized and Multithreaded File Reader (#3363)

2020-10-09 04:31:05 +02:00

testExecs

Unset executable flag

2019-10-10 20:18:43 +09:00

catch_main.cpp

Parse and handle the stereoCare or STBOX flags in CTABs (#2917)

2020-02-03 15:55:57 -05:00

CMakeLists.txt

add include dirs (#3494)

2020-10-16 06:17:38 +02:00

file_parsers_catch.cpp

Fixes a number of issues flagged by clang (#3498)

2020-10-15 15:03:34 +02:00

FileParsers.h

Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)

2020-04-01 14:30:07 +02:00

FileParserUtils.h

more bug fixes and cleanups from fuzz testing (#3339)

2020-08-17 06:51:24 +02:00

ForwardSDMolSupplier.cpp

Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)

2020-04-01 14:30:07 +02:00

GeneralFileReader.h

Fixes a number of issues flagged by clang (#3498)

2020-10-15 15:03:34 +02:00

MaeMolSupplier.cpp

Mem checkup (#3083)

2020-04-17 17:48:58 +02:00

mol1.cdxml

Unset executable flag

2019-10-10 20:18:43 +09:00

Mol2FileParser.cpp

cleanup of the SMILES/SMARTS parsing and writing code (#2912)

2020-01-29 15:13:39 +01:00

mol.py

Remove a bunch of Python2-related warts (#2315)

2019-03-06 20:43:49 -05:00

MolFileParser.cpp

Fixes a number of issues flagged by clang (#3498)

2020-10-15 15:03:34 +02:00

MolFileStereochem.cpp

clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

2020-05-28 09:07:58 +02:00

MolFileStereochem.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

MolFileWriter.cpp

Fix undefined behavior in testCoordGen test (#3495)

2020-10-17 04:26:13 +02:00

MolSGroupParsing.cpp

Fixes: #3415 (#3416)

2020-09-18 10:01:10 -04:00

MolSGroupParsing.h

Support enumerating some mol file features into MolBundles (#3257)

2020-07-11 12:54:23 +02:00

MolSGroupWriting.cpp

Fix #3312 (#3313)

2020-08-01 04:36:34 +02:00

MolSGroupWriting.h

rename SGroup -> SubstanceGroup (#2375)

2019-03-30 14:53:24 -04:00

MolSupplier.h

Decouple coordgen and maeparser integrations (#3286)

2020-07-13 14:46:40 +02:00

MolWriters.h

Modernization: use nullptr (#3143)

2020-05-25 09:40:01 +02:00

MultithreadedMolSupplier.cpp

[GSoC-2020] Generalized and Multithreaded File Reader (#3363)

2020-10-09 04:31:05 +02:00

MultithreadedMolSupplier.h

[GSoC-2020] Generalized and Multithreaded File Reader (#3363)

2020-10-09 04:31:05 +02:00

MultithreadedSDMolSupplier.cpp

Mem checkup & fixes (#3510)

2020-11-09 12:08:36 -05:00

MultithreadedSDMolSupplier.h

[GSoC-2020] Generalized and Multithreaded File Reader (#3363)

2020-10-09 04:31:05 +02:00

MultithreadedSmilesMolSupplier.cpp

[GSoC-2020] Generalized and Multithreaded File Reader (#3363)

2020-10-09 04:31:05 +02:00

MultithreadedSmilesMolSupplier.h

Fixes a number of issues flagged by clang (#3498)

2020-10-15 15:03:34 +02:00

PDBParser.cpp

Avoid C preprocessor macros (#3138)

2020-05-05 08:08:20 +02:00

PDBSupplier.cpp

Fix a hang when trying to read mols from a directory not a file on linux (#2983)

2020-03-09 15:27:58 +01:00

PDBWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

PNGParser.cpp

Fixes a number of issues flagged by clang (#3498)

2020-10-15 15:03:34 +02:00

PNGParser.h

Molecule metadata in PNGs (#3316)

2020-08-25 07:51:18 +02:00

ProximityBonds.cpp

Avoid C preprocessor macros (#3138)

2020-05-05 08:08:20 +02:00

ProximityBonds.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

SDMolSupplier.cpp

Fixes #3517 (#3523)

2020-11-04 12:54:47 +01:00

SDWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

SequenceParsers.cpp

clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

2020-05-28 09:07:58 +02:00

SequenceParsers.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

SequenceWriters.cpp

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

SequenceWriters.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

SmilesMolSupplier.cpp

clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

2020-05-28 09:07:58 +02:00

SmilesWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

SVGParser.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

TDTMolSupplier.cpp

Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)

2020-04-01 14:30:07 +02:00

TDTWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

test1.cpp

Fixes a number of issues flagged by clang (#3498)

2020-10-15 15:03:34 +02:00

testExtendedStereoParsing.cpp

Enhanced stereo read/write support in SDF files. (#2022)

2018-09-26 15:44:23 +02:00

testGeneralFileReader.cpp

[GSoC-2020] Generalized and Multithreaded File Reader (#3363)

2020-10-09 04:31:05 +02:00

testMol2ToMol.cpp

Build warnings revisited (#2318)

2019-03-08 16:42:54 +01:00

testMolSupplier.cpp

Fixes #3517 (#3523)

2020-11-04 12:54:47 +01:00

testMolWriter.cpp

Fixes #2229 (#2235)

2019-01-22 10:53:48 -05:00

testMultithreadedMolSupplier.cpp

Mem checkup & fixes (#3510)

2020-11-09 12:08:36 -05:00

testPropertyLists.cpp

Correct TEST_CASE tags for Catch2 (#3069)

2020-04-08 15:43:38 +02:00

testSequence.cpp

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

testTpls.cpp

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

TplFileParser.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

TplFileWriter.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

XYZFileWriter.cpp

Support XYZ format for output (#2498)

2019-07-12 05:26:42 +02:00