iphasimulator.monomers
======================

.. py:module:: iphasimulator.monomers

.. autoapi-nested-parse::

   Curated PHA monomer definitions for the RDKit builder.



Attributes
----------

.. autoapisummary::

   iphasimulator.monomers.MONOMERS


Classes
-------

.. autoapisummary::

   iphasimulator.monomers.Monomer


Functions
---------

.. autoapisummary::

   iphasimulator.monomers.get_monomer


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

.. py:class:: Monomer

   A 3-hydroxyalkanoate monomer entry.

   ``chiral_smiles`` stores the free 3-hydroxy acid with explicit R chirality.
   ``side_chain_length`` is the number of carbons in the alkyl side chain.


   .. py:attribute:: code
      :type:  str


   .. py:attribute:: polymer_name
      :type:  str


   .. py:attribute:: residue_code
      :type:  str


   .. py:attribute:: chiral_smiles
      :type:  str


   .. py:attribute:: side_chain_length
      :type:  int


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



   .. py:property:: side_chain
      :type: str


      Return the straight saturated alkyl side-chain SMILES fragment.


   .. py:property:: head_residue_code
      :type: str


      Return the head residue variant code for this monomer.


   .. py:property:: main_residue_code
      :type: str


      Return the main-chain residue variant code for this monomer.


   .. py:property:: tail_residue_code
      :type: str


      Return the tail residue variant code for this monomer.


.. py:data:: MONOMERS
   :type:  dict[str, Monomer]

.. py:function:: get_monomer(code: str) -> Monomer

   Return a registered monomer by case-insensitive code.