polymerist.rdutils.reactions.assembly
=====================================

.. py:module:: polymerist.rdutils.reactions.assembly

.. autoapi-nested-parse::

   Tools for simplifying the construction of reaction templates



Classes
-------

.. autoapisummary::

   polymerist.rdutils.reactions.assembly.ReactionAssembler


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

.. py:class:: ReactionAssembler

   Class for producing reaction templates from reactants, bond derangements


   .. py:attribute:: reactive_groups
      :type:  Iterable[rdkit.Chem.rdchem.Mol]


   .. py:attribute:: byproducts
      :type:  Iterable[rdkit.Chem.rdchem.Mol]
      :value: []



   .. py:attribute:: bond_derangement
      :type:  dict[int, tuple[int, int]]


   .. py:attribute:: rxn_name
      :type:  str
      :value: ''



   .. py:property:: reactants
      :type: rdkit.Chem.rdchem.RWMol


      Combine cached reactive groups into single, contiguously-numbered Mol for manipulation


   .. py:method:: products(show_steps: bool = False, sanitize_ops: rdkit.Chem.rdmolops.SanitizeFlags = SANITIZE_ALL, bond_breakage_marker: str = '--x->', bond_formation_marker: str = '---->') -> rdkit.Chem.rdchem.Mol

      Generate the product template defined by the provided reactants and bond derangement



   .. py:method:: products_by_importance(combined: bool = True, show_steps: bool = False, sanitize_ops: rdkit.Chem.rdmolops.SanitizeFlags = SANITIZE_ALL) -> tuple[Union[Optional[rdkit.Chem.rdchem.Mol], list[rdkit.Chem.rdchem.Mol]], Union[Optional[rdkit.Chem.rdchem.Mol], list[rdkit.Chem.rdchem.Mol]]]

      Partition reaction products into major and minor/byproducts, each returned as a single Combined Mol



   .. py:property:: byproduct_map_nums
      :type: tuple[set, set]


      Partitions map numbers present in the product(s) by whether or not they belong to a collection of side products
      Returns a set of map numbers NOT in a side product and set set which are


   .. py:property:: byproduct_relabeling
      :type: dict[int, int]


      Determine a relabeling of the N map numbers in the reaction template which are not any of the given side products
      Relabeling is in standard form, i.e. new labels are taken from the first N natural numbers with the order of labels preserved


   .. py:method:: assemble_rxn(show_steps: bool = False, sanitize_ops: rdkit.Chem.rdmolops.SanitizeFlags = SANITIZE_ALL) -> polymerist.rdutils.reactions.reactions.AnnotatedReaction

      Assemble MDL rxn template from information stored in self