dynqmprop

Python pipeline for environment specific D-MBIS atomic charges.

This code was used in D-MBIS atomic charges derivation for:

1.) OA and TEMOA host as described in preprint https://doi.org/10.26434/chemrxiv.14751462.v1

2.) In the CB8 SAMPL8 challenge. https://github.com/samplchallenges/SAMPL8/tree/master/host_guest