Galaxy |

Butina Cluster (version 1.1.4+galaxy0)

Input file:

Input file in SDF format

Threshold:

Similarity clustering threshold (1.0 means identical)

Descriptor Options:

Descriptor or fingerprint type (default rdkit)

Similarity metric:

Default is the Tanimoto coefficient

Maximum number for diverse subset selection:

Maximum number to pick for diverse subset selection. Leave blank for no maximum.

Exclude threshold:

Threshold for excluding structures in diverse subset selection (1.0 means identical)

Find single fragment:

Find single fragment if more than one

Output Fragment:

Output the biggest fragment rather than the original molecule

Use field:

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.

Input

- Molecules in SDF format

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

Output

SD file containing clusters.