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Galaxy | Tool Preview

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Pick (version 1.1.4+galaxy0)

Input file:

Input file in SDF or JSON format

Similarity threshold:

1.0 means identical

Type of descriptor or fingerprint:

Default is morgan2

Maximum number to pick for diverse subset selection:

ABC

Fragment:

Approach to find biggest fragment, if more than one is found

Seed file:

Optional file containing any seed molecules that have already been picked

Output fragment:

Output the biggest fragment rather than the original molecule

What this tool does

This molecule selects a subset from a library, ensuring the subset reflects the diversity of the library overall by applying Butina clustering.

Input

- Compounds in SDF Format

- Various options: similarity threshold, type of fingerprint, seem molecule.

Output

SD-file containing picked compounds.