polymerist.rdutils.rdprops.bijection
====================================

.. py:module:: polymerist.rdutils.rdprops.bijection

.. autoapi-nested-parse::

   For mapping 1-to-1 between pairs of identical molecules



Exceptions
----------

.. autoapisummary::

   polymerist.rdutils.rdprops.bijection.SubstructMatchFailedError
   polymerist.rdutils.rdprops.bijection.MolSizeMismatchError


Functions
---------

.. autoapisummary::

   polymerist.rdutils.rdprops.bijection.bijective_atom_id_iter
   polymerist.rdutils.rdprops.bijection.difference_rdmol


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

.. py:exception:: SubstructMatchFailedError

   Bases: :py:obj:`Exception`


   Raised when molecule graph isomorphism match does not form a cover


.. py:exception:: MolSizeMismatchError

   Bases: :py:obj:`Exception`


   Raised when an operation is attempted on two molecules which were expected to have the same size but don't


.. py:function:: bijective_atom_id_iter(rdmol_1: rdkit.Chem.rdchem.Mol, rdmol_2: rdkit.Chem.rdchem.Mol) -> Generator[tuple[int, int], None, None]

   Takes two chemically identical molecules, matches corresponding atoms between them 1:1, and generates matching atom id pairs
   Yields atoms in pairs in the same order as the molecules being matched were provided


.. py:function:: difference_rdmol(rdmol_1: rdkit.Chem.rdchem.Mol, rdmol_2: rdkit.Chem.rdchem.Mol, prop: str = 'PartialCharge', remove_map_nums: bool = True) -> rdkit.Chem.rdchem.Mol

   Takes two RDKit Mols (presumed to have the same structure and atom map numbers) and the name of a property
   whose partial charges are the differences betwwen the two Mols' charges (atomwise)

   Assumes that the property in question is numeric (i.e. can be interpreted as a float)