Database Clustering by Molecule Fingerprints new

Problem

You want to cluster a set of molecules based on fingerprint similarity.

Ingredients

Difficulty level

../_images/chilly.png ../_images/chilly.png

Download

Download code

clusterfastfp.py

See also Usage subsection.

Solution

Usage

Usage

clusterfastfp.py

The binary fingerprint files can be generated with the makefastfp.py script described in the Rapid Similarity Searching of Large Molecule Files recipe.

Command Line Parameters