polymerist.rdutils.substructures
================================

.. py:module:: polymerist.rdutils.substructures

.. autoapi-nested-parse::

   Utilities for counting and querying molecules substructures



Functions
---------

.. autoapisummary::

   polymerist.rdutils.substructures.num_substruct_queries
   polymerist.rdutils.substructures.num_automorphisms
   polymerist.rdutils.substructures.num_substruct_queries_distinct


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

.. py:function:: num_substruct_queries(target_mol: rdkit.Chem.Mol, substruct_query: rdkit.Chem.Mol, *args, **kwargs) -> int

   Get the number of RDKit substruct matches to a SMARTS query within a given target Mol


.. py:function:: num_automorphisms(substruct_query: rdkit.Chem.Mol, *args, **kwargs) -> int

   Get the matches a substructure query has to itself; provides measure of the degree of symmetry of the query


.. py:function:: num_substruct_queries_distinct(target_mol: rdkit.Chem.Mol, substruct_query: rdkit.Chem.Mol) -> int

   Get the number of distinct, non-overlapping RDKit substruct matches to a SMARTS query within a given target Mol
   Accounts for automorphic symmetries of the query to avoid double-counting distinct groups