JKlustor is a tool of JChem for clustering, diversity calculations, and library comparisons based on molecular fingerprints and other descriptors.
JKlustor is useful in combinatorial chemistry, drug design, or other areas where a large number of compounds need to be analyzed.
- Jarvis Patrick and Ward clustering methods
- Maximum common structure (MCS) based hierarchical library clustering
- Various descriptors including chemical and pharmacophore fingerprints, BCUT, scalar and user defined descriptors
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Feature animations
