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052d48e34ef6d05f730f75e6accf9093e5313cd8
rdkit/Code/GraphMol/FileParsers
History
Ric 052d48e34e patch + test (#6697)
2023-09-08 06:45:24 +02:00
..
sgroup_test_data
basic handling of XBCORR and XBHEAD (#3242)
2020-06-22 16:54:57 +02:00
test_data
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
testExecs
Unset executable flag
2019-10-10 20:18:43 +09:00
cdxml_parser_catch.cpp
Fix a bunch of edge cases in the pseudo 3d chiral assignment code. (#6669)
2023-08-31 17:30:16 +02:00
CDXMLParser.cpp
Fixes #6664 (#6692)
2023-09-07 12:32:38 +02:00
CDXMLParser.h
Reformat C/C++ code ahead of 2023.03 release (#6295)
2023-04-28 04:42:35 +02:00
CMakeLists.txt
Switch to determining atom chiral types from pseudo 3D instead of bond dirs (#6456)
2023-07-04 04:48:55 +02:00
CMLWriter.cpp
Fixes #4127 (#4129)
2021-05-18 15:39:15 +02:00
file_parsers_catch.cpp
patch + test (#6697)
2023-09-08 06:45:24 +02:00
FileParsers.h
Integrating xyz2mol Into The RDKit Core (GSoC 2022) (#5557)
2022-10-06 05:46:08 +02:00
FileParserUtils.h
Start using string_views in the file parsers (#5301)
2022-06-14 17:18:40 -04:00
ForwardSDMolSupplier.cpp
Start using string_views in the file parsers (#5301)
2022-06-14 17:18:40 -04:00
GeneralFileReader.h
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
MaeMolSupplier.cpp
Fixes #6664 (#6692)
2023-09-07 12:32:38 +02:00
MaeWriter.cpp
Drop the s_m_color_rgb property from MaeWriter (#6511)
2023-07-14 07:53:42 +02:00
mol1.cdxml
Unset executable flag
2019-10-10 20:18:43 +09:00
Mol2FileParser.cpp
Fixes #6664 (#6692)
2023-09-07 12:32:38 +02:00
mol.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
molfile_stereo_catch.cpp
Allow some tolerance in flatness determination (#6696)
2023-09-07 16:50:56 +02:00
MolFileParser.cpp
patch + test (#6697)
2023-09-08 06:45:24 +02:00
MolFileStereochem.cpp
Fixes #6241 (#6257)
2023-04-13 15:38:29 +02:00
MolFileStereochem.h
Fixes #6241 (#6257)
2023-04-13 15:38:29 +02:00
MolFileWriter.cpp
Optionally forward Enhanced Stereo Group ids (#6560)
2023-07-27 18:53:40 +02:00
MolSGroupParsing.cpp
Fix memory safety issues found by OSS-Fuzz (#4983)
2022-02-06 05:06:38 +01:00
MolSGroupParsing.h
Fix some problems turned up by ossfuzz (#4927)
2022-01-22 04:30:06 +01:00
MolSGroupWriting.cpp
fix + test (#4478)
2021-09-04 14:01:56 +02:00
MolSGroupWriting.h
cleanup a bunch of compiler warnings (#3849)
2021-02-26 05:10:02 +01:00
MolSupplier.h
Improve MaeMolSupplier API (#6053)
2023-02-08 04:31:51 +01:00
MolWriters.h
Fix some build warnings (#6618)
2023-08-11 06:04:55 +02:00
MultithreadedMolSupplier.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
MultithreadedMolSupplier.h
fix doxygen comments (#5254)
2022-07-11 13:55:35 +02:00
MultithreadedSDMolSupplier.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
MultithreadedSDMolSupplier.h
fix doxygen comments (#5254)
2022-07-11 13:55:35 +02:00
MultithreadedSmilesMolSupplier.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
MultithreadedSmilesMolSupplier.h
fix doxygen comments (#5254)
2022-07-11 13:55:35 +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
Start a Maestro file (.mae) writer. (#6069)
2023-02-17 11:53:17 +01:00
PNGParser.cpp
Fixes #3543 (#3615)
2020-12-08 08:45:46 -05:00
PNGParser.h
fix doxygen comments (#5254)
2022-07-11 13:55:35 +02:00
ProximityBonds.cpp
fix warnings (#5561)
2022-09-14 06:36:42 +02:00
ProximityBonds.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
SDMolSupplier.cpp
Start using string_views in the file parsers (#5301)
2022-06-14 17:18:40 -04:00
SDWriter.cpp
switch from boost::any to std::any (#6662)
2023-08-25 17:55:33 +02:00
SequenceParsers.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
SequenceParsers.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
SequenceWriters.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
SequenceWriters.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
SmilesMolSupplier.cpp
Fixes #5692 (#5706)
2022-11-02 09:32:54 -04:00
SmilesWriter.cpp
Start a Maestro file (.mae) writer. (#6069)
2023-02-17 11:53:17 +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
Start a Maestro file (.mae) writer. (#6069)
2023-02-17 11:53:17 +01:00
test1.cpp
Add support for dative bonds in MOL files (#6566)
2023-07-21 08:43:23 +02:00
testExtendedStereoParsing.cpp
Optionally forward Enhanced Stereo Group ids (#6560)
2023-07-27 18:53:40 +02:00
testGeneralFileReader.cpp
Fix clang warning -Wabsolute-value (#4616)
2021-10-17 07:44:34 +02:00
testMol2ToMol.cpp
Build warnings revisited (#2318)
2019-03-08 16:42:54 +01:00
testMolSupplier.cpp
Fixes #6153 (#6155)
2023-03-03 06:58:51 +01:00
testMolWriter.cpp
Fixes #6241 (#6257)
2023-04-13 15:38:29 +02:00
testMultithreadedMolSupplier.cpp
run clang_format (#5676)
2022-11-01 04:14:26 +01:00
testPropertyLists.cpp
Fixes #6465 (#6467)
2023-06-22 11:13:01 +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
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
XYZFileParser.cpp
Integrating xyz2mol Into The RDKit Core (GSoC 2022) (#5557)
2022-10-06 05:46:08 +02:00
XYZFileParserCatchTest.cpp
Integrating xyz2mol Into The RDKit Core (GSoC 2022) (#5557)
2022-10-06 05:46:08 +02:00
XYZFileWriter.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00