Library for fragment based analysis

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License: Apache Software License (Apache 2.0)

Author: Rachael Skyner

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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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Avatar for abradle from gravatar.com abradle Avatar for reskyner from gravatar.com reskyner Avatar for rsanchez1369 from gravatar.com rsanchez1369

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License: Apache Software License (Apache 2.0)

Author: Rachael Skyner

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