example_workflow
================

.. py:module:: example_workflow


Attributes
----------

.. autoapisummary::

   example_workflow.ligand_excel_file
   example_workflow.ligand_df
   example_workflow.ligand_name
   example_workflow.ligand_smiles
   example_workflow.auxiliary_ligands
   example_workflow.substrate
   example_workflow.geom
   example_workflow.central_atom
   example_workflow.mace_input
   example_workflow.chemspax_directory
   example_workflow.path_to_substituents
   example_workflow.path_to_database
   example_workflow.substituent_df
   example_workflow.substituent_list
   example_workflow.names
   example_workflow.func_list
   example_workflow.chemspax_input
   example_workflow.workflow


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

.. py:data:: ligand_excel_file

.. py:data:: ligand_df

.. py:data:: ligand_name

.. py:data:: ligand_smiles

.. py:data:: auxiliary_ligands
   :value: ['CC#[N:1]', 'CC#[N:1]']


.. py:data:: substrate
   :value: ['CC#[N:1]']


.. py:data:: geom
   :value: 'SP'


.. py:data:: central_atom
   :value: '[Rh+]'


.. py:data:: mace_input

.. py:data:: chemspax_directory

.. py:data:: path_to_substituents

.. py:data:: path_to_database

.. py:data:: substituent_df

.. py:data:: substituent_list

.. py:data:: names

.. py:data:: func_list

.. py:data:: chemspax_input

.. py:data:: workflow