David Cosgrove 032614859a Tweak mol fragmenter (#8277) ...

* Test on at least enough dummyLabels.

* Use std::uint rather than boost::uint.

* Modern bond traversal.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2025-02-28 06:05:36 +01:00

..

testData

initial support for reading query files. Python wrapper still needs to be done.

2012-12-17 10:28:35 +00:00

catch_tests.cpp

Fixes #7327 (#7328)

2024-04-08 06:12:56 +02:00

ChemTransforms.cpp

Run clang-format across everything (#7849)

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

ChemTransforms.h

RGD and Stereo Groups (#6247)

2023-04-01 07:58:52 +02:00

CMakeLists.txt

Revert "Expose molzip functionality to MinimalLib (#7959)"

2024-11-28 08:46:41 +01:00

MolFragmenter.cpp

Tweak mol fragmenter (#8277)

2025-02-28 06:05:36 +01:00

MolFragmenter.h

Revert "Expose molzip functionality to MinimalLib (#7959)"

2024-11-28 08:46:41 +01:00

testChemTransforms.cpp

remove no-op macros and dead code (pt 2) (#8035)

2025-01-30 05:51:09 +01:00