Metadata-Version: 2.1
Name: fragalysis
Version: 1.0.0
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
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Developers
Classifier: Topic :: Software Development :: Build Tools
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.6
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.2
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Requires-Dist: ipython (>=5.4.1)
Requires-Dist: tqdm (==4.48.2)
Requires-Dist: neo4j-driver (==4.4.2)
Requires-Dist: numpy (>=1.16.6)
Requires-Dist: nose (>=1.3.7)
Requires-Dist: coveralls (>=1.11.1)
Requires-Dist: requests (>=2.24.0)
Provides-Extra: dev
Requires-Dist: check-manifest ; extra == 'dev'
Provides-Extra: test
Requires-Dist: coverage ; extra == 'test'

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


