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rdkit/Code/GraphMol/FileParsers
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Greg Landrum c7e7614568 Fix #3312 (#3313) 
* additional testing: ensure we can delete SubstanceGroups

* fixes #3312

* stupid test mistake

* Fixes #3315
2020-08-01 04:36:34 +02:00
..
sgroup_test_data
basic handling of XBCORR and XBHEAD (#3242)
2020-06-22 16:54:57 +02:00
test_data
Adds more options to adjustQueryProperties (#3235)
2020-06-22 09:17:50 -04:00
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
Decouple coordgen and maeparser integrations (#3286)
2020-07-13 14:46:40 +02:00
file_parsers_catch.cpp
Add cxsmiles query atoms to CTAB parsers and writers (#3261)
2020-07-03 12:51:19 -04:00
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
Expanded support for CXSMILES features (#3292)
2020-07-25 05:06:08 +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
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
Expanded support for CXSMILES features (#3292)
2020-07-25 05:06:08 +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
Add cxsmiles query atoms to CTAB parsers and writers (#3261)
2020-07-03 12:51:19 -04:00
MolSGroupParsing.cpp
Support enumerating some mol file features into MolBundles (#3257)
2020-07-11 12:54:23 +02:00
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
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
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
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
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
Add cxsmiles query atoms to CTAB parsers and writers (#3261)
2020-07-03 12:51:19 -04:00
testExtendedStereoParsing.cpp
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
testMol2ToMol.cpp
Build warnings revisited (#2318)
2019-03-08 16:42:54 +01:00
testMolSupplier.cpp
Decouple coordgen and maeparser integrations (#3286)
2020-07-13 14:46:40 +02:00
testMolWriter.cpp
Fixes #2229 (#2235)
2019-01-22 10:53:48 -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