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Library for fragment based analysis

Project description

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

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