iphasimulator.export
====================

.. py:module:: iphasimulator.export

.. autoapi-nested-parse::

   Export helpers for RDKit PHA molecules.



Functions
---------

.. autoapisummary::

   iphasimulator.export.prepare_molecule_3d
   iphasimulator.export.to_sdf
   iphasimulator.export.to_pdb


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

.. py:function:: prepare_molecule_3d(mol: rdkit.Chem.Mol) -> rdkit.Chem.Mol

   Return a copy with explicit hydrogens and an optimized 3D conformer.


.. py:function:: to_sdf(mol: rdkit.Chem.Mol, path: str | pathlib.Path) -> None

   Embed an RDKit molecule with ETKDG and write it to SDF.


.. py:function:: to_pdb(mol: rdkit.Chem.Mol, path: str | pathlib.Path) -> None

   Embed an RDKit molecule with ETKDG and write it to PDB.