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Butina Cluster (version 1.1.4+galaxy0)
Input file in SDF format
Similarity clustering threshold (1.0 means identical)
Descriptor or fingerprint type (default rdkit)
Default is the Tanimoto coefficient
Maximum number to pick for diverse subset selection. Leave blank for no maximum.
Threshold for excluding structures in diverse subset selection (1.0 means identical)
Find single fragment if more than one
Output the biggest fragment rather than the original molecule
Use a field to optimize diverse subset selection

What this tool does

This tool performs Butina clustering for a set of input molecules, using the chemistry toolkit RDKit, and returns results in SDF format.


- Molecules in SDF format
- A number of other parameters can be set, including the fingerprint type and the similarity metric to use.


SD file containing clusters.