syndirella.justretroquery
=========================

.. py:module:: syndirella.justretroquery

.. autoapi-nested-parse::

   syndirella.fairy.py

   This module provides functions to output retrosynthesis queries for a given list of scaffolds.



Attributes
----------

.. autoapisummary::

   syndirella.justretroquery.logger
   syndirella.justretroquery.reaction_smarts
   syndirella.justretroquery.reaction_smarts_names


Functions
---------

.. autoapisummary::

   syndirella.justretroquery.save_df
   syndirella.justretroquery.format_routes
   syndirella.justretroquery.retro_search
   syndirella.justretroquery.process_df
   syndirella.justretroquery.run_justretroquery


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

.. py:data:: logger

.. py:data:: reaction_smarts

.. py:data:: reaction_smarts_names
   :type:  List[str]

.. py:function:: save_df(df: pandas.DataFrame, output_dir: str, csv_path: str) -> str

   Save the DataFrame to the output directory.


.. py:function:: format_routes(routes: List[Dict[str, List[Dict[str, str]]]]) -> Dict

   Gets the top 5 passing routes from the routes. Formats them into a dictionary with routes names as keys, also adds
   other field of routeX_names.


.. py:function:: retro_search(scaffold: str) -> pandas.DataFrame

   Perform retrosynthesis search on the given scaffold and formats outputs.


.. py:function:: process_df(df: pandas.DataFrame)

   Process the input DataFrame and create output df with retrosynthesis information.


.. py:function:: run_justretroquery(settings: Dict)

   Run the justretroquery pipeline with the given settings.