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Butina Cluster Matrix (version 1.1.4+galaxy0)

Input file:

Input file in SDF format

Threshold:

Similarity clustering threshold (1.0 means identical)

Matrix threshold:

Threshold for outputting values (1.0 means identical)

Descriptor Options:

Descriptor or fingerprint type (default rdkit)

Similarity metric:

Default is the Tanimoto coefficient

What this tool does

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

Input

- Molecules in SDF format

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

Output

Tabular file containing clusters.