Metadata-Version: 2.1
Name: syndirella
Version: 2.2.1a0
Summary: Synthetically Driven Elaborations
Home-page: https://github.com/kate-fie/syndirella
Author: Kate Fieseler
Author-email: Kate Fieseler <kate.fieseler@stats.ox.ac.uk>
Project-URL: Documentation, https://syndirella.readthedocs.io/en/latest/
Project-URL: Source, https://github.com/kate-fie/syndirella
Project-URL: Bug Tracker, https://github.com/kate-fie/syndirella/issues
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
Requires-Dist: rdkit
Requires-Dist: jupyter
Requires-Dist: numpy<2
Requires-Dist: glob2
Requires-Dist: requests
Requires-Dist: pillow
Requires-Dist: fragmenstein>=1.0.7
Requires-Dist: shortuuid
Requires-Dist: pandas
Requires-Dist: biopython

# Syndirella
> 👑 Synthetically Directed Elaborations

Syndirella is a tool for generating and scoring synthetically practical elaborations of molecules designed from fragment screens. Starting from the retrosynthetic analysis of fragment merged molecules, superstructures of the original reactants are found by catalog search and filtered by selectivity issues. The elaborated final products are defined by reaction SMIRKS patterns and energy minimized in the protein with restraints to experimental data. Syndirella also suggests synthetic routes that are cost-efficient and could range from single to multiple steps, tailored to the user's needs.

https://syndirella.readthedocs.io/

[![Documentation Status](https://readthedocs.org/projects/syndirella/badge/?version=latest)](https://syndirella.readthedocs.io/en/latest/?badge=latest)
![Code Climate Maintainability](https://img.shields.io/codeclimate/maintainability/kate-fie/syndirella)
