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 Clusters | The minimum number of clusters to aim for |
| Max Clusters | The 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.