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Release_2021_03
rdkit/Code/GraphMol/FileParsers
History
greg landrum 4ded91b123 adjustment to fix for #4345
2021-08-24 07:00:29 +02:00
..
sgroup_test_data
basic handling of XBCORR and XBHEAD (#3242)
2020-06-22 16:54:57 +02:00
test_data
Addresses issue #3815 (#3816)
2021-02-16 08:04:37 +01:00
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
Fix CMakeLists for FileParsers (#4240)
2021-07-09 15:24:09 +02:00
file_parsers_catch.cpp
fixes #4345 (#4376)
2021-08-24 06:34:21 +02:00
FileParsers.h
Address #2753 (#3750)
2021-02-15 14:29:04 +01:00
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 MinGW build (#4347)
2021-08-24 06:22:33 +02:00
MaeMolSupplier.cpp
Addresses issue #3815 (#3816)
2021-02-16 08:04:37 +01:00
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 #4256 (#4269)
2021-07-09 15:33:38 +02:00
MolFileStereochem.cpp
Fixes #3216 (#3772)
2021-01-29 13:31:01 -05:00
MolFileStereochem.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
MolFileWriter.cpp
adjustment to fix for #4345
2021-08-24 07:00:29 +02:00
MolSGroupParsing.cpp
Addresses #4434 (#4435)
2021-08-24 06:38:49 +02:00
MolSGroupParsing.h
- fixes MinGW build (#4347)
2021-08-24 06:22:33 +02:00
MolSGroupWriting.cpp
Fixes #3768 (#3770)
2021-02-01 16:45:39 +01:00
MolSGroupWriting.h
cleanup a bunch of compiler warnings (#3849)
2021-02-26 05:10:02 +01:00
MolSupplier.h
Addresses issue #3815 (#3816)
2021-02-16 08:04:37 +01:00
MolWriters.h
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
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 #3543 (#3615)
2020-12-08 08:45:46 -05:00
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
add D-serine and D-tyrosine (#3683)
2021-01-15 05:10:36 +01:00
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
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
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
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
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
Fixes #3648 (#3654)
2020-12-17 09:29:59 -05:00
testMol2ToMol.cpp
Build warnings revisited (#2318)
2019-03-08 16:42:54 +01:00
testMolSupplier.cpp
cleanup a bunch of compiler warnings (#3849)
2021-02-26 05:10:02 +01:00
testMolWriter.cpp
Remove boost::foreach from public headers (#3820)
2021-02-17 14:15:48 +01:00
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