polymerist.mdtools.openfftools.partialcharge.molchargers
========================================================

.. py:module:: polymerist.mdtools.openfftools.partialcharge.molchargers

.. autoapi-nested-parse::

   Classes for partial charge assignment of OpenFF Molecules



Attributes
----------

.. autoapisummary::

   polymerist.mdtools.openfftools.partialcharge.molchargers.LOGGER


Classes
-------

.. autoapisummary::

   polymerist.mdtools.openfftools.partialcharge.molchargers.MolCharger
   polymerist.mdtools.openfftools.partialcharge.molchargers.ABE10Charger
   polymerist.mdtools.openfftools.partialcharge.molchargers.EspalomaCharger
   polymerist.mdtools.openfftools.partialcharge.molchargers.NAGLCharger


Functions
---------

.. autoapisummary::

   polymerist.mdtools.openfftools.partialcharge.molchargers.has_partial_charges


Module Contents
---------------

.. py:data:: LOGGER

.. py:function:: has_partial_charges(mol: Union[openff.toolkit.topology.molecule.Molecule, rdkit.Chem.Mol]) -> bool

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


.. py:class:: MolCharger

   Bases: :py:obj:`abc.ABC`


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


   .. py:method:: charge_molecule(uncharged_mol: openff.toolkit.topology.molecule.Molecule) -> None

      Wraps charge method call with logging



.. py:class:: ABE10Charger

   Bases: :py:obj:`MolCharger`


   Charger class for AM1-BCC-ELF10 exact charging


.. py:class:: EspalomaCharger

   Bases: :py:obj:`MolCharger`


   Charger class for EspalomaCharge charging


.. py:class:: NAGLCharger

   Bases: :py:obj:`MolCharger`


   Charger class for NAGL charging