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rdkit/Code/ForceField
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Paolo Tosco 82ea43a919 - fixes #3781 (#3975) 
- fixes energies and gradients for dihedral and angle constraints in both MMFF and UFF
- adds butane scan tests for MMFF and UFF
- reduce huge angle/dihedral restraint force constants that cause the minimizer to struggle in tests

Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>
2021-03-26 12:53:33 +01:00
..
MMFF
- fixes #3781 (#3975)
2021-03-26 12:53:33 +01:00
UFF
- fixes #3781 (#3975)
2021-03-26 12:53:33 +01:00
Wrap
- fixes #3781 (#3975)
2021-03-26 12:53:33 +01:00
CMakeLists.txt
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Contrib.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
ForceField.cpp
- fixes #3781 (#3975)
2021-03-26 12:53:33 +01:00
ForceField.h
Remove boost::foreach from public headers (#3820)
2021-02-17 14:15:48 +01:00