Filter that disallows hybridization changes

[hannahbaumann]

In some mappings in ligands in the PLB system, mapping atoms that are connected by single or double bonds can lead to problems. It would be great to see if mappings that do not map these hybridization changes would perform better.

Example 1: P38 Edge lig_p38a_2gg - lig_p38a_2ee

Mapping of sulfone and amide let to "stereo inversion" with OpenMM 8.0.0

Other example: CDK8 Lig_25 - lig_24

[RiesBen]

Hi @hannahbaumann , do you think this filter could help you out? https://github.com/OpenFreeEnergy/kartograf/blob/8ef8f8850ed1bbf0afcf656bc80172bd305f5f91/src/kartograf/filters/element_change.py#L54

[RiesBen]

I think this is solved.