polymerist.mdtools.openfftools.partialcharge.molchargers

Classes for partial charge assignment of OpenFF Molecules

Attributes

LOGGER

Classes

MolCharger

Base interface for defining various methods of generating and storing atomic partial charges

ABE10Charger

Charger class for AM1-BCC-ELF10 exact charging

EspalomaCharger

Charger class for EspalomaCharge charging

NAGLCharger

Charger class for NAGL charging

Functions

has_partial_charges(→ bool)

Check if a molecular representation (either a OpenFF Molecule or and RDKit Mol) has partial charges assigned

Module Contents

polymerist.mdtools.openfftools.partialcharge.molchargers.LOGGER
polymerist.mdtools.openfftools.partialcharge.molchargers.has_partial_charges(mol: openff.toolkit.topology.molecule.Molecule | rdkit.Chem.Mol) → bool[source]

Check if a molecular representation (either a OpenFF Molecule or and RDKit Mol) has partial charges assigned

class polymerist.mdtools.openfftools.partialcharge.molchargers.MolCharger[source]

Bases: abc.ABC

Base interface for defining various methods of generating and storing atomic partial charges

charge_molecule(uncharged_mol: openff.toolkit.topology.molecule.Molecule) → None[source]

Wraps charge method call with logging

class polymerist.mdtools.openfftools.partialcharge.molchargers.ABE10Charger[source]

Bases: MolCharger

Charger class for AM1-BCC-ELF10 exact charging

class polymerist.mdtools.openfftools.partialcharge.molchargers.EspalomaCharger[source]

Bases: MolCharger

Charger class for EspalomaCharge charging

class polymerist.mdtools.openfftools.partialcharge.molchargers.NAGLCharger[source]

Bases: MolCharger

Charger class for NAGL charging