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CDD Vault Molecule Clustering Tool

CDD Vault Visualization provides a “Clustering” feature for Molecules loaded into Visualization. Whether you're sending data from your private, secure CDD Vault or importing a data file into the Visualization tool, you are now able to cluster Molecules using CDD Vault's cutting-edge Visualization tool.

Once your data is loaded into the CDD Vault Visualization tool and structures are analyzed, a “plot type” for clustering is available. Clicking the Cluster analysis tool will:

  • give you an option to set a Tanimoto similarity threshold
  • perform the clustering algorithm across all structures using RDKit’s ECFC-4 circular substructure counts
  • add a new “Cluster ID” column to the data table
    • Cluster ID is now available as a parameter which can be used in all plots


As an example, one could have a scatter plot of Inhibition scores versus a chosen chemical property, where the dots are colored by Cluster ID.