Greg Landrum 251353a217 Ensure that StereoGroups don't have duplicate atoms or bonds (#9258) ...

* check for duplicate atoms/bonds in StereoGroups

* explicit handling of duplicate stereogroup atoms in CTAB and CXSMILES parsers

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Co-authored-by: = <=>

2026-04-29 16:54:00 +02:00

..

test_data

Normalize rings (#9208)

2026-04-01 05:37:02 +02:00

testExecs

Unset executable flag

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

CanonicalizeStereoGroups.cpp

Fixes #8689 (#8738)

2025-09-03 12:15:09 +02:00

CanonicalizeStereoGroups.h

allow limiting the number of stereo groups to process (#8541)

2025-05-23 04:39:14 +02:00

catch_tests.cpp

Follow up to PR #8968 (#9168)

2026-03-20 04:28:17 +01:00

CMakeLists.txt

convert smiTest1 to catch (#9004)

2025-12-13 20:21:00 +01:00

cxsmiles_test.cpp

Ensure that StereoGroups don't have duplicate atoms or bonds (#9258)

2026-04-29 16:54:00 +02:00

CXSmilesOps.cpp

Ensure that StereoGroups don't have duplicate atoms or bonds (#9258)

2026-04-29 16:54:00 +02:00

lex.yysmarts.cpp.cmake

Add 'k' extension to SMARTS to support ringsize queries (#9172)

2026-03-17 15:02:59 +01:00

lex.yysmiles.cpp.cmake

Fixes #8471 (#8585)

2025-06-15 16:21:07 +02:00

nontetrahedral_tests.cpp

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

smarts_catch_tests.cpp

Add 'k' extension to SMARTS to support ringsize queries (#9172)

2026-03-17 15:02:59 +01:00

smarts.ll

Add 'k' extension to SMARTS to support ringsize queries (#9172)

2026-03-17 15:02:59 +01:00

smarts.tab.cpp.cmake

Add 'k' extension to SMARTS to support ringsize queries (#9172)

2026-03-17 15:02:59 +01:00

smarts.tab.hpp.cmake

Add 'k' extension to SMARTS to support ringsize queries (#9172)

2026-03-17 15:02:59 +01:00

smarts.yy

Add 'k' extension to SMARTS to support ringsize queries (#9172)

2026-03-17 15:02:59 +01:00

SmartsWrite.cpp

Add 'k' extension to SMARTS to support ringsize queries (#9172)

2026-03-17 15:02:59 +01:00

SmartsWrite.h

Allow disabling output of dative bonds to SMILES (#7384)

2024-05-25 06:48:55 +02:00

smatest.cpp

Add 'k' extension to SMARTS to support ringsize queries (#9172)

2026-03-17 15:02:59 +01:00

smiles.ll

style: apply readability-braces-around-statements (#8136)

2026-02-09 12:10:50 +01:00

smiles.tab.cpp.cmake

Last leak fixes for 2025! (#9006)

2025-12-13 20:22:59 +01:00

smiles.tab.hpp.cmake

Fixes for nontetrahedral stereo parsing from SMILES/SMARTS (#8932)

2025-11-09 05:31:12 +01:00

smiles.yy

Last leak fixes for 2025! (#9006)

2025-12-13 20:22:59 +01:00

SmilesJSONParsers.cpp

Avoid code duplication through a templated function and improve JSON parsing of Boolean flags (#8773)

2025-09-16 16:29:04 +02:00

SmilesJSONParsers.h

Replace awful enum reflection macros with Better Enums (#7913)

2024-10-25 08:17:07 +02:00

SmilesParse.cpp

Update SMARTS parsing syntax error to include bad token position (#8610)

2025-07-16 03:06:59 +02:00

SmilesParse.h

Fix deprecated literal operators and macro redefinition warnings for modern compilers (#9055)

2026-01-19 08:14:52 +01:00

SmilesParseOps.cpp

Update SMARTS parsing syntax error to include bad token position (#8610)

2025-07-16 03:06:59 +02:00

SmilesParseOps.h

Update SMARTS parsing syntax error to include bad token position (#8610)

2025-07-16 03:06:59 +02:00

SmilesWrite.cpp

Fixes #9144 (#9159)

2026-03-09 09:07:54 +01:00

SmilesWrite.h

Fixes #8654 (#8657)

2025-07-30 05:56:52 +02:00

smitest1.cpp

Follow up to PR #8968 (#9168)

2026-03-20 04:28:17 +01:00

test2.cpp

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

v2catch_tests.cpp

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00