polymerist.rdutils.reactions.reactinfo
======================================

.. py:module:: polymerist.rdutils.reactions.reactinfo

.. autoapi-nested-parse::

   Classes for encapsulating conserved info about molecular components during a reaction



Attributes
----------

.. autoapisummary::

   polymerist.rdutils.reactions.reactinfo.REACTANT_INDEX_PROPNAME
   polymerist.rdutils.reactions.reactinfo.BOND_CHANGE_PROPNAME


Classes
-------

.. autoapisummary::

   polymerist.rdutils.reactions.reactinfo.BondChange
   polymerist.rdutils.reactions.reactinfo.AtomTraceInfo
   polymerist.rdutils.reactions.reactinfo.BondTraceInfo


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

.. py:data:: REACTANT_INDEX_PROPNAME
   :type:  str
   :value: 'reactant_idx'


.. py:data:: BOND_CHANGE_PROPNAME
   :type:  str
   :value: 'bond_change'


.. py:class:: BondChange

   Bases: :py:obj:`enum.StrEnum`


   For indicating how a bond which changed in a reaction was altered


   .. py:attribute:: ADDED


   .. py:attribute:: DELETED


   .. py:attribute:: MODIFIED


   .. py:attribute:: UNCHANGED


.. py:class:: AtomTraceInfo

   For encapsulating information about the origin and destination of a mapped atom, traced through a reaction


   .. py:attribute:: map_number
      :type:  int


   .. py:attribute:: reactant_idx
      :type:  int


   .. py:attribute:: reactant_atom_idx
      :type:  int


   .. py:attribute:: product_idx
      :type:  int


   .. py:attribute:: product_atom_idx
      :type:  int


.. py:class:: BondTraceInfo

   For encapsulating information about bonds which are between mapped atoms and which change during a reaction


   .. py:attribute:: map_nums
      :type:  Union[tuple[int, int], frozenset[int]]


   .. py:attribute:: product_idx
      :type:  Optional[int]


   .. py:attribute:: product_bond_idx
      :type:  Optional[int]


   .. py:attribute:: bond_change_type
      :type:  Union[str, BondChange]


   .. py:attribute:: initial_bond_type
      :type:  Union[float, rdkit.Chem.BondType]


   .. py:attribute:: final_bond_type
      :type:  Union[float, rdkit.Chem.BondType]