Metadata-Version: 2.1
Name: fragalysis
Version: 1.1.0
Summary: Library for fragment based analysis
Home-page: https://github.com/xchem/fragalysis.git
Author: Rachael Skyner
Author-email: rachael.skyner@diamond.ac.uk
License: Apache 2.0
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Topic :: Software Development :: Build Tools
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Provides-Extra: dev
Provides-Extra: test
License-File: LICENSE

Fragalysis
==========

Basic RDKit based Python tools for analysis of protein-ligand interactions.

Currently contains the following: -

1.  Clustering - based on WONKA method - but separated from that code-base.
    Cluster waters, residues, ligands and pharmacophores. (Under development)
2.  Astex Fragment Network - implementation on the basis of their recent paper
3.  Conformer generation code - based on known X-ray structures
