pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-07 22:44:25 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
f1621c4e3024d54082df19c6df755f6081eca00a
rdkit/Code/ForceField/MMFF
History
Greg Landrum 8ed7ab42b5 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

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>
2025-06-30 08:55:11 +02:00
..
test_data
- modified Code/GraphMol/AddHs.cpp so that hydrogens are not
2014-02-01 13:05:10 +01:00
AngleBend.cpp
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
AngleBend.h
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
AngleConstraint.h
Reduce code duplication in ff (#7715)
2024-08-22 05:54:35 +02:00
BondStretch.cpp
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
BondStretch.h
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
CMakeLists.txt
Cleanup some cmake dependencies (#3077)
2020-04-17 14:34:23 +02:00
Contribs.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
DistanceConstraint.h
Reduce code duplication in ff (#7715)
2024-08-22 05:54:35 +02:00
Nonbonded.cpp
Small cleanups of the MMFF94 code (#8593)
2025-06-30 08:55:11 +02:00
Nonbonded.h
Small cleanups of the MMFF94 code (#8593)
2025-06-30 08:55:11 +02:00
OopBend.cpp
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
OopBend.h
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
Params.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
Params.h
Make sure angleconstraints only take angles between 0 and 180 degrees. (#7688)
2024-08-10 06:32:25 +02:00
PositionConstraint.h
Reduce code duplication in ff (#7715)
2024-08-22 05:54:35 +02:00
StretchBend.cpp
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
StretchBend.h
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
testMMFFForceField.cpp
New contribs for DG (#7711)
2024-08-21 06:06:58 +02:00
testMMFFForceField.h
New contribs for DG (#7711)
2024-08-21 06:06:58 +02:00
TorsionAngle.cpp
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
TorsionAngle.h
Condense MMFF Contribs into single contrib per type. (#8175)
2025-01-29 06:18:09 +01:00
TorsionConstraint.h
Reduce code duplication in ff (#7715)
2024-08-22 05:54:35 +02:00