polymerist.rdutils.rdgraphs
===========================

.. py:module:: polymerist.rdutils.rdgraphs

.. autoapi-nested-parse::

   Utilities for interfacing between RDKit Mols and their graph representations



Attributes
----------

.. autoapisummary::

   polymerist.rdutils.rdgraphs.DEFAULT_ATOM_PROPS
   polymerist.rdutils.rdgraphs.DEFAULT_BOND_PROPS


Functions
---------

.. autoapisummary::

   polymerist.rdutils.rdgraphs.chemical_graph
   polymerist.rdutils.rdgraphs.rdmol_to_networkx


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

.. py:data:: DEFAULT_ATOM_PROPS
   :value: ('AtomMapNum', 'AtomicNum', 'Degree', 'ExplicitValence', 'FormalCharge', 'ImplicitValence',...


.. py:data:: DEFAULT_BOND_PROPS
   :value: ('BondDir', 'BondType', 'BondTypeAsDouble', 'Idx', 'IsAromatic', 'IsConjugated', 'Stereo')


.. py:function:: chemical_graph(mol: rdkit.Chem.Mol) -> networkx.Graph

   Converts an RDKit molecule to its network form, with nodes numbered by atom indices
   Returned Graph does NOT contain any chemical information or properties of any bonds or atoms, only topological (i.e. connectivty) information


.. py:function:: rdmol_to_networkx(rdmol: rdkit.Chem.Mol, atom_attrs: Iterable[str] = DEFAULT_ATOM_PROPS, bond_attrs: Iterable[str] = DEFAULT_BOND_PROPS) -> networkx.Graph

   Convert an RDKit Mol into a NetworkX Graph with nodes numbered according to atom IDs and bonds between corresponding atoms
   Copies over all Atom and Bond Props that have been set.
   Can also port other atom and bond properties over to the resulting graph by specifying attributes to copy over