Greg Landrum f4012abbcd Small cleanups of the MMFF94 code (#8593) ...

* progress, passes tests, needs more optimization

* passes tests

* minor

* cleanup
set diagonal elements of matrix

* replace numeric consts with enum

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Co-authored-by: ptosco <paolo.tosco@novartis.com>

2025-06-24 08:07:51 +02:00

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