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A repo for analysis of ensembles of protein-ligand complexes
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README.md

Build Status stable Version License Language grade: Python

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

Currently contains two things.

  1. Clustering - based on WONKA method - but sepearated 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

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