polymerist.rdutils.reactions.reactors
=====================================

.. py:module:: polymerist.rdutils.reactions.reactors

.. autoapi-nested-parse::

   Classes for implementing reactions with respect to some set of reactant RDKit Mols



Attributes
----------

.. autoapisummary::

   polymerist.rdutils.reactions.reactors.LOGGER


Classes
-------

.. autoapisummary::

   polymerist.rdutils.reactions.reactors.PolymerizationReactor


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

.. py:data:: LOGGER

.. py:class:: PolymerizationReactor

   Reactor which exhaustively generates monomers fragments according to a given a polymerization mechanism


   .. py:attribute:: rxn_schema
      :type:  polymerist.rdutils.reactions.reactions.AnnotatedReaction


   .. py:attribute:: fragment_strategy
      :type:  polymerist.rdutils.reactions.fragment.IBIS


   .. py:method:: propagate_pooled(monomers: Iterable[rdkit.Chem.rdchem.Mol], rxn_depth_max: int = 5, allow_resampling: bool = False, clear_map_labels: bool = True, clear_dummy_labels: bool = False, sanitize_ops: rdkit.Chem.rdmolops.SanitizeFlags = SANITIZE_ALL, aromaticity_model: rdkit.Chem.rdmolops.AromaticityModel = AROMATICITY_MDL) -> dict[polymerist.smileslib.cleanup.Smiles, rdkit.Chem.rdchem.Mol]

      Discovers and enumerates all possible repeat unit fragments formable from a given polymerization step reaction mechanism

      Propagation acts on a pool of fragments reactants (initially just the "monomers" passed in) and proceeds in rounds
      where all reactible subsets are adducted and fragmented, and any previously-unseen fragments are added to the pool
      Enumeration halts either when no new fragments have been found or the set maximum number of reaction step(s) is reached

      "Uniqueness" of a fragment is assessed by its RDKit-canonicalized SMILES representation



   .. py:method:: propagate(monomers: Sequence[rdkit.Chem.rdchem.Mol], clear_map_labels: bool = True, sanitize_ops: rdkit.Chem.rdmolops.SanitizeFlags = SANITIZE_ALL, aromaticity_model: rdkit.Chem.rdmolops.AromaticityModel = AROMATICITY_MDL) -> Generator[tuple[tuple[rdkit.Chem.rdchem.Mol, Ellipsis], tuple[rdkit.Chem.rdchem.Mol, Ellipsis]], None, None]

      Keep reacting and fragmenting a pair of monomers until all reactive sites have been reacted
      Returns fragment pairs at each step of the chain propagation process