SphereEx Clustering (CXN)

CATEGORY

Clustering

SOURCE

ChemAxon

DESCRIPTION

Cluster molecules using sphere exclusion clustering and ECFP fingerprints using ChemAxon’s JKulstor

INPUTS

A Dataset of Molecules

OUTPUTS

A Dataset of Molecules

OPTIONS

Min ClustersThe minimum number of clusters to aim for
Max ClustersThe maximum number of clusters to aim for

Note: the min and max clusters parameters are target values that JKlustor will try to achieve, but in rare cases you may get a number of clusters outside this range.

ADDITIONAL INFO

For more info see the ChemAxon JKlustor package.