iphasimulator.workflows.validation
==================================

.. py:module:: iphasimulator.workflows.validation

.. autoapi-nested-parse::

   Reusable validation workflows for tutorial notebooks and examples.



Attributes
----------

.. autoapisummary::

   iphasimulator.workflows.validation.DEFAULT_VALIDATION_TARGETS
   iphasimulator.workflows.validation.LARGE_VALIDATION_TARGETS


Classes
-------

.. autoapisummary::

   iphasimulator.workflows.validation.ValidationTarget


Functions
---------

.. autoapisummary::

   iphasimulator.workflows.validation.build_validation_molecules
   iphasimulator.workflows.validation.describe_molecules
   iphasimulator.workflows.validation.export_molecules


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

.. py:class:: ValidationTarget

   A named PHA oligomer used for quick build validation.


   .. py:attribute:: monomer
      :type:  str


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


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



   .. py:property:: name
      :type: str



.. py:data:: DEFAULT_VALIDATION_TARGETS
   :type:  tuple[ValidationTarget, ...]

.. py:data:: LARGE_VALIDATION_TARGETS
   :type:  tuple[ValidationTarget, ...]

.. py:function:: build_validation_molecules(targets: tuple[ValidationTarget, ...] = DEFAULT_VALIDATION_TARGETS) -> dict[str, rdkit.Chem.Mol]

   Build the requested validation PHA oligomers.


.. py:function:: describe_molecules(molecules: dict[str, rdkit.Chem.Mol]) -> list[dict[str, object]]

   Return SMILES and chiral-centre summaries for built molecules.


.. py:function:: export_molecules(molecules: dict[str, rdkit.Chem.Mol], output_dir: str | pathlib.Path) -> list[pathlib.Path]

   Export molecules to SDF and PDB files.