Posit template

[schallerdavid]

Description

This PR adds the possibility to specify a different docking template for the OEPositDockingFeaturizer. The docking template will be superposed to the actual protein structure used during Posit docking and subsequently, the docking template ligand transferred. If successful in the docking benchmark, this PR may be merged. In general, this behavior could also be implemented in the OEHybridDockingFeaturizer

Todos

• [x] implement needed changes
• [x] add rescoring of docked molecules
• [x] check behavior in benchmark

Status

• [x] Ready to go