Greg Landrum e35f7db009 Cleanup/get atoms and bonds (#9243)

2026-04-18 05:22:09 +02:00

..

Enumerate

Extra explanation of getPosition() and getReagents(). (#8909)

2025-11-01 06:18:08 +01:00

testData

Fixes #7699 (#7904)

2024-10-16 16:21:52 +02:00

tutorial

Dev/reaction enumeration (#1111)

2016-11-05 14:42:52 +01:00

Wrap

Extra explanation of getPosition() and getReagents(). (#8909)

2025-11-01 06:18:08 +01:00

catch_tests.cpp

CXSMILES: do not add separators for unserializable Substance Groups (#9048)

2026-01-27 12:35:18 +01:00

CDXMLParser.cpp

Allow fragments to be grouped in cdxml (#7529)

2024-06-23 07:02:19 +02:00

CMakeLists.txt

Remove Descriptors as a dependency of many other RDKit libraries (#7700)

2024-08-13 13:22:43 +02:00

DaylightParser.cpp

[v2 API] reaction parsers (#7138)

2024-02-07 17:41:01 +01:00

license.txt

fix stupid typo in the copyright

2007-09-29 06:34:30 +00:00

MDLParser.cpp

Cleanup/get atoms and bonds (#9243)

2026-04-18 05:22:09 +02:00

MoleculeParser.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

PNGParser.cpp

[v2 API] reaction parsers (#7138)

2024-02-07 17:41:01 +01:00

PreprocessRxn.cpp

propagate string_view (#8858)

2025-10-14 19:15:37 +02:00

PreprocessRxn.h

propagate string_view (#8858)

2025-10-14 19:15:37 +02:00

Reaction.cpp

Cleanup/get atoms and bonds (#9243)

2026-04-18 05:22:09 +02:00

Reaction.h

propagate string_view (#8858)

2025-10-14 19:15:37 +02:00

ReactionDepict.cpp

Fixes #7028 (#7091)

2024-01-25 20:59:58 +01:00

ReactionFingerprints.cpp

Convert reaction fingerprinter to use FingerprintGenerators (#7931)

2024-10-31 06:58:02 +01:00

ReactionFingerprints.h

Convert reaction fingerprinter to use FingerprintGenerators (#7931)

2024-10-31 06:58:02 +01:00

ReactionParser.h

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

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

ReactionPickler.cpp

Fixes #7674 (#7681)

2024-08-01 17:19:58 +02:00

ReactionPickler.h

Refactor iostreams includes (#8846)

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

ReactionRunner.cpp

Do not reset the ringInfo information when adding bonds to RWMol (#8934)

2025-11-07 14:41:01 +01:00

ReactionRunner.h

Run clang-format across everything (#7849)

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

ReactionUtils.cpp

Cleanup/get atoms and bonds (#9243)

2026-04-18 05:22:09 +02:00

ReactionUtils.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

ReactionWriter.cpp

Support Writing CX Extensions for Reactions (#7838)

2024-10-24 19:31:04 +02:00

SanitizeRxn.cpp

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

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

SanitizeRxn.h

Adds a new function to sanitize the components of a reaction like molecules (#7116)

2024-02-02 18:14:27 +01:00

testReaction.cpp

Refactor iostreams includes (#8846)

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

testReactionFingerprints.cpp

Refactor iostreams includes (#8846)

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