syndirella.justretroquery

syndirella.fairy.py

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

Attributes

logger

reaction_smarts

reaction_smarts_names

Functions

save_df(→ str)

Save the DataFrame to the output directory.

format_routes(→ Dict)

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

retro_search(→ pandas.DataFrame)

Perform retrosynthesis search on the given scaffold and formats outputs.

process_df(df)

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

run_justretroquery(settings)

Run the justretroquery pipeline with the given settings.

Module Contents

syndirella.justretroquery.logger[source]
syndirella.justretroquery.reaction_smarts[source]
syndirella.justretroquery.reaction_smarts_names: List[str][source]
syndirella.justretroquery.save_df(df: pandas.DataFrame, output_dir: str, csv_path: str) → str[source]

Save the DataFrame to the output directory.

syndirella.justretroquery.format_routes(routes: List[Dict[str, List[Dict[str, str]]]]) → Dict[source]

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.

Perform retrosynthesis search on the given scaffold and formats outputs.

syndirella.justretroquery.process_df(df: pandas.DataFrame)[source]

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

syndirella.justretroquery.run_justretroquery(settings: Dict)[source]

Run the justretroquery pipeline with the given settings.