fragalysis

Library for fragment based analysis

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Project description

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

Currently contains the following: -

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

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