factorpol.bcc_training

This module provides functionalities to train BCC-dPol parameters and generate AM1-BCC-dPol partial charges

This module is based on openff-recharge and factorpol packages.

Functions

find_bccs(smiles, reference_collections)

A function to find bond charge correction acording to SMIRNOFF patterns using openff-rechare

Classes

BccTrainer(training_set, polarizability, ...)

A class to train BCC parameters with polarizabilities