Metadata-Version: 2.4
Name: xchem-fragutils
Version: 1.3.0
Summary: Library for fragment based analysis
Home-page: https://github.com/xchem/frag.git
Author: Max Winokan
Author-email: max.winokan@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
License-File: LICENSE
Requires-Dist: neo4j-driver==4.4.11
Requires-Dist: ipython<6,>5.4.1
Requires-Dist: tqdm<5,>=4.65.0
Requires-Dist: numpy<2,>=1.25
Requires-Dist: requests<3,>=2.31.0
Provides-Extra: dev
Requires-Dist: check-manifest; extra == "dev"
Provides-Extra: test
Requires-Dist: coverage; extra == "test"
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: license-file
Dynamic: provides-extra
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FragUtils
=========

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
