pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
37a874acd9dbd6d62d1cde1213cd07cf0bfdf2cf
rdkit/Code/GraphMol/FileParsers
History
tadhurst-cdd c948297d98 added new attributes for scsr template as per BIOVIA doc 2023 (#8911) 
* added new attributes for scsr template as per BIOVIA doc 2003

* changed to allow any attributes for an SCSR Template def

* removed unneeded defs for TEMPLATE attribute names
2025-11-06 12:24:45 +01:00
..
sgroup_test_data
basic handling of XBCORR and XBHEAD (#3242)
2020-06-22 16:54:57 +02:00
test_data
added new attributes for scsr template as per BIOVIA doc 2023 (#8911)
2025-11-06 12:24:45 +01:00
testExecs
Unset executable flag
2019-10-10 20:18:43 +09:00
atropisomers_catch.cpp
Fix for Issue 8602 (#8668)
2025-08-20 10:10:47 +02:00
cdxml_parser_catch.cpp
Expose CDX support to FileParsers and ChemDraw to SWIG (#8681)
2025-08-29 04:39:22 +02:00
CDXMLParser.cpp
Expose CDX support to FileParsers and ChemDraw to SWIG (#8681)
2025-08-29 04:39:22 +02:00
CDXMLParser.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
CMakeLists.txt
Expose CDX support to FileParsers and ChemDraw to SWIG (#8681)
2025-08-29 04:39:22 +02:00
CMLWriter.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
connectTheDots_catch.cpp
support forming H2 with connectTheDots (#8452)
2025-04-25 07:19:16 -04:00
file_parsers_catch.cpp
added new attributes for scsr template as per BIOVIA doc 2023 (#8911)
2025-11-06 12:24:45 +01:00
FileParsers.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
FileParserUtils.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
FileWriters.h
Make MaeWriter to throw on errors. (#8297)
2025-02-25 16:59:40 +01:00
ForwardSDMolSupplier.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
GeneralFileReader.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
macromols_catch.cpp
added new attributes for scsr template as per BIOVIA doc 2023 (#8911)
2025-11-06 12:24:45 +01:00
MaeMolSupplier.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MaestroProperties.h
MaeWriter: handle the R group label property and update the Maestro property prefixing (#7454)
2024-05-30 14:11:19 +02:00
MaeWriter.cpp
Make MaeWriter to throw on errors. (#8297)
2025-02-25 16:59:40 +01:00
mol1.cdxml
Unset executable flag
2019-10-10 20:18:43 +09:00
Mol2FileParser.cpp
Fix the way carbon is handed in cleanupOrganometallics() (#8301)
2025-03-03 17:30:41 +01:00
mol.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
molfile_stereo_catch.cpp
remove no-op macros and dead code (pt 2) (#8035)
2025-01-11 14:10:00 +01:00
MolFileParser.cpp
added new attributes for scsr template as per BIOVIA doc 2023 (#8911)
2025-11-06 12:24:45 +01:00
MolFileStereochem.cpp
Move creation of 2D coords to before markUnspecifiedStereoAsUnknown. (#8179)
2025-01-23 06:03:20 +01:00
MolFileStereochem.h
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
MolFileWriter.cpp
added new attributes for scsr template as per BIOVIA doc 2023 (#8911)
2025-11-06 12:24:45 +01:00
MolSGroupParsing.cpp
Add SCSR parsing to RDKit (#8147)
2025-05-14 13:37:59 +02:00
MolSGroupParsing.h
Add SCSR parsing to RDKit (#8147)
2025-05-14 13:37:59 +02:00
MolSGroupWriting.cpp
Suppress large amounts of 'BOOST_NO_CXX98_FUNCTION_BASE macro redefined' warnings in clang/emcc builds (#7747)
2025-03-29 20:04:58 +01:00
MolSGroupWriting.h
Suppress large amounts of 'BOOST_NO_CXX98_FUNCTION_BASE macro redefined' warnings in clang/emcc builds (#7747)
2025-03-29 20:04:58 +01:00
MolSupplier.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolSupplier.v1API.h
remove no-op macros and dead code (pt 4) (#8037)
2025-01-26 07:49:50 +01:00
MolWriters.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
multithreaded_supplier_catch.cpp
Catch exceptions in MultithreadedMolSupplier callbacks (#7810)
2024-11-19 17:22:25 +01:00
MultithreadedMolSupplier.cpp
Revert "Fixes #8644 (#8768)" (#8787)
2025-09-16 16:28:01 +02:00
MultithreadedMolSupplier.h
Revert "Fixes #8644 (#8768)" (#8787)
2025-09-16 16:28:01 +02:00
MultithreadedSDMolSupplier.cpp
Fixes #8284 (#8556)
2025-06-06 14:09:57 +02:00
MultithreadedSDMolSupplier.h
Fixes #8284 (#8556)
2025-06-06 14:09:57 +02:00
MultithreadedSmilesMolSupplier.cpp
Fixes #8284 (#8556)
2025-06-06 14:09:57 +02:00
MultithreadedSmilesMolSupplier.h
Fixes #8284 (#8556)
2025-06-06 14:09:57 +02:00
PDBParser.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
PDBWriter.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
PNGParser.cpp
Expose reading/writing PNG metadata to CFFI and MinimalLib (#8381)
2025-07-23 17:10:38 +02:00
PNGParser.h
Expose reading/writing PNG metadata to CFFI and MinimalLib (#8381)
2025-07-23 17:10:38 +02:00
ProximityBonds.cpp
support forming H2 with connectTheDots (#8452)
2025-04-25 07:19:16 -04:00
ProximityBonds.h
support forming H2 with connectTheDots (#8452)
2025-04-25 07:19:16 -04:00
SCSRMolFileParser.cpp
added new attributes for scsr template as per BIOVIA doc 2023 (#8911)
2025-11-06 12:24:45 +01:00
SDMolSupplier.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
SDWriter.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +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
remove no-op macros and dead code (pt 4) (#8037)
2025-01-26 07:49:50 +01:00
SequenceWriters.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
SmilesMolSupplier.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
SmilesWriter.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
SVGParser.cpp
Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926)
2025-01-28 21:09:03 +01:00
TDTMolSupplier.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
TDTWriter.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
test1.cpp
Moving towards getting all tests to pass when using the new stereo code (#8409)
2025-04-15 14:00:32 +02:00
testAtropisomers.cpp
Fix for removing bad stereo indications from Atropisomer parsing (#7984)
2024-12-22 04:47:18 +01:00
testExtendedStereoParsing.cpp
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
testGeneralFileReader.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
testMol2ToMol.cpp
Moving towards getting all tests to pass when using the new stereo code (#8409)
2025-04-15 14:00:32 +02:00
testMolSupplier.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
testMolWriter.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
testMultithreadedMolSupplier.cpp
Fixes #8284 (#8556)
2025-06-06 14:09:57 +02:00
testPropertyLists.cpp
support bond property lists in SDF (#8778)
2025-09-17 16:17:12 +02:00
testSequence.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
testSquiggleDoubleBonds.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +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
Add v2 API to FileParsers (#7077)
2024-01-28 05:11:54 +01:00
TplFileWriter.cpp
remove a bunch of std::endls (#7233)
2024-03-17 06:03:37 +01:00
v2_file_parsers_catch.cpp
Fixes #7078 (#7155)
2024-02-28 17:05:53 +01:00
v2_suppliers_catch.cpp
A few mem fixes in tests (#8521)
2025-05-13 12:17:52 +02:00
XYZFileParser.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
XYZFileParserCatchTest.cpp
switch to catch2 v3 (#6898)
2023-11-15 06:45:42 +01:00
XYZFileWriter.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00