Available Modules

factorpol.alphas_training

This module provides functionalities to derive and obtain typed polarizabilities from QM reference data.

factorpol.bcc_training

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

factorpol.charge_training

A module to generate partial charges to use with typed polarizabilities.

factorpol.parameterization

This module is for parameterizing small molecules with typed polarizabilities, AM1-BCC-dPol partial charges, and bonded parameters from Open Force Field Sage Force Field or AMBER GAFF

factorpol.qm_worker

This module provide functionalities to generate reference QM ESPs and query existing ESPs data

factorpol.utilities

This module contains useful functions to use with Factor-Pol model