Users are reporting difficulty assigning PQRS atoms in extend, and JK atoms in gen_pairlist. It might be worth reworking how these inputs are given. One idea is to ask the user to specify the two bonds that will be colinear, rather than the two atompairs that are used in the mapping. Then the user would specify something like existing_mapping_bond={'P':'CA','Q':'C'},incoming_mapping_bond={'P':'CX','Q':'CY'}, or even existing_mapping_bond=('CA','C'),incoming_mapping_bond=('CX','CY'),only with keyword names that aren't terrible.
Maybe PQ and PQprime, or something in that vein?
Need to build this in in a way to not invalidate previous scripts.