iphasimulator.workflows.design
==============================

.. py:module:: iphasimulator.workflows.design

.. autoapi-nested-parse::

   User-facing polymer design helpers for tutorial notebooks.



Classes
-------

.. autoapisummary::

   iphasimulator.workflows.design.PolymerDesign


Functions
---------

.. autoapisummary::

   iphasimulator.workflows.design.supported_polymer_table
   iphasimulator.workflows.design.design_polymer


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

.. py:class:: PolymerDesign

   A plain-language request for one PHA oligomer.

   Use exactly one of ``common_name``, ``side_chain_carbons``, or
   ``custom_monomer_smiles``.


   .. py:attribute:: degree
      :type:  int


   .. py:attribute:: common_name
      :type:  str | None
      :value: None



   .. py:attribute:: side_chain_carbons
      :type:  int | None
      :value: None



   .. py:attribute:: custom_monomer_smiles
      :type:  str | None
      :value: None



   .. py:attribute:: name
      :type:  str
      :value: 'custom_pha'



   .. py:attribute:: stereochemistry
      :type:  str
      :value: 'R'



.. py:function:: supported_polymer_table() -> list[dict[str, object]]

   Return curated PHA options as notebook-friendly records.


.. py:function:: design_polymer(design: PolymerDesign) -> tuple[str, rdkit.Chem.Mol]

   Build a PHA oligomer from a plain user design request.