Greg Landrum 4eabb532e8 Create getExperimentalTorsions() function (#5969) ...

* a bit of minor refactoring

* create API function to get experimental torsion bonds

* put the torsion index in the dictionary
in this case it's silly to return tuples to python

* allow passing an EmbedParameters object from python

* capture the torsion index too

* add an atomIndices component
we should typedef the torsionBonds type

* test torsion index

* changers in response to review

* changes in response to review

* fix merge mistake

2023-01-25 12:15:04 +01:00

..

CrystalFF

Create getExperimentalTorsions() function (#5969)

2023-01-25 12:15:04 +01:00

MMFF

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

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

UFF

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

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

Wrap

fixes #3824 (#3949)

2021-03-19 04:57:28 +01:00

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

FFConvenience.h

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00