polymerist.mdtools.openfftools.partition
========================================

.. py:module:: polymerist.mdtools.openfftools.partition

.. autoapi-nested-parse::

   For refining a residue cover of an OpenFF Molecule into a partition, recording partition assignments to atom metadata.
    Must be called after successful call to openff.toolkit.topology.topology.from_pdb()
   Code derived from original implementation and conceptualization by Connor Davel (https://github.com/openforcefield/polymer_examples/blob/main/monomer_generation/partition.py)



Attributes
----------

.. autoapisummary::

   polymerist.mdtools.openfftools.partition.BondInfoDict


Functions
---------

.. autoapisummary::

   polymerist.mdtools.openfftools.partition.partition


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

.. py:type:: BondInfoDict
   :canonical: dict[tuple[int, int], int]


.. py:function:: partition(offtop: openff.toolkit.topology.Topology) -> bool

   :Parameters: **offtop** (*Openforcefield toolkit topology with complete metadata following successful call*) -- to openff.toolkit.topology.topology.from_pdb().

   :returns: * *True if partition was successful*
             * *False otherwise. This does not mean that the resulting assignment is invalid. It only means* -- that clean partitioning cannot be achieved and some matches necessarily overlap. Try choosing
               other substructures if partitioning is necessary.