charges

Generate partial charges, charge corrections and virtual sites for molecules

Modules

bcc

Generate bond charge corrections for molecules from a collection of BCC parameters.

exceptions

Exceptions raised when generating charges for a molecule.

library

Generate partial charges for molecules from a collection of library parameters.

qc

Generate partial for molecules from a QC calculation.

resp

Generate canonical RESP charges for molecules in multiple conformers.

vsite

Generate virtual sites for molecules from a collection of virtual site parameters.