Would it be good to support AM1BCC charge for both fragment and whole molecule?
The charge could be generated from a rdkit mol using OpenFFMol with
openffmol.from_rdkit(rdmol)
openffmol.assign_partial_charges("am1bccelf10")
But would need to add openff-toolkit as a new dependency. This calculation is quick and can be done as part of the QForce routine.
Would it be good to support AM1BCC charge for both fragment and whole molecule?
The charge could be generated from a rdkit mol using
OpenFFMolwithBut would need to add openff-toolkit as a new dependency. This calculation is quick and can be done as part of the QForce routine.