pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
2b99ee477c19cb7bf4e826b386ab465cbc21bb2f
rdkit/Code/GraphMol/ForceFieldHelpers
History
nmaeder 685e781b54 Allow creation of an empty forcefield (#7494) 
* add posibility to create a force field that does not have any contributions.

* move to FFConvenience.h and add C++ tests

* deallocate memory

* use range based for loop

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Making adjustments according to the review of @greglandrum

* undo unintentional formatting

* replace TEST_ASSERT with CHECK

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2024-06-08 05:18:22 +02:00
..
CrystalFF
Fixes #7181 (#7206)
2024-03-12 04:47:22 +01:00
MMFF
fixes #6728 (#6755)
2023-09-27 17:01:53 +02:00
UFF
Add inlines to ForceFieldHelpers header functions (#6356)
2023-05-13 06:45:56 +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
Allow creation of an empty forcefield (#7494)
2024-06-08 05:18:22 +02:00
FFConvenience.h
Allow creation of an empty forcefield (#7494)
2024-06-08 05:18:22 +02:00