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9824a9d964285b3a6cdf6667803caec0527d75a8
rdkit/Code/GraphMol/ForceFieldHelpers
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Juuso Lehtivarjo 9824a9d964 Expose MMFF aromaticity model for SetAromaticity (#7765) 
* Expose MMFF aromaticity model for SetAromaticity

* Test, backward compatibility, missing AromaticityModel wrapper
2024-09-18 05:59:02 +02:00
..
CrystalFF
New contribs for DG (#7711)
2024-08-21 06:06:58 +02:00
MMFF
Expose MMFF aromaticity model for SetAromaticity (#7765)
2024-09-18 05:59:02 +02:00
UFF
New contribs for DG (#7711)
2024-08-21 06:06:58 +02:00
Wrap
Allow creation of an empty forcefield (#7494)
2024-06-08 05:18:22 +02:00
catch_tests.cpp
Allow creation of an empty forcefield (#7494)
2024-06-08 05:18:22 +02:00
CMakeLists.txt
New contribs for DG (#7711)
2024-08-21 06:06:58 +02:00
FFConvenience.h
Allow creation of an empty forcefield (#7494)
2024-06-08 05:18:22 +02:00