This Module contains the ~ProtoCaller.Ensemble.Perturbation.Perturbation class which needs two parametrised ligands and performs subsequent alignment of the first ligand to a reference ligand (if this is not needed, it can be aligned to itself) and alignment of the second ligand to the first ligand with appropriate atom mapping using routines from ~ProtoCaller.Wrappers.rdkitwrapper, RDKit and BioSimSpace.
ProtoCaller.Ensemble.Perturbation