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

..

test_data

Unset executable flag

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

AtomTyper.cpp

Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926)

2025-01-28 21:09:03 +01:00

AtomTyper.h

Do the announced deprecations (#7910)

2024-10-11 06:42:18 +02:00

Builder.cpp

Small cleanups of the MMFF94 code (#8593)

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

Builder.h

swap boost::tuple to std::tuple (#5851)

2022-12-16 16:01:19 +01:00

CMakeLists.txt

Cleanup some cmake dependencies (#3077)

2020-04-17 14:34:23 +02:00

MMFF.h

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +02:00

testMMFFHelpers.cpp

Condense MMFF Contribs into single contrib per type. (#8175)

2025-01-29 06:18:09 +01:00

testMultiThread.cpp

Run clang-tidy (readability-braces-around-statements) (#4977)

2022-03-10 08:00:10 +01:00