An R script that uses MACCS166 chemical fingerprint and calculates Jaccard Index/Tanimoto Coefficient for a list of Aspartate Racemase Ligands

This code generate partitions for a multilabel dataset using the Jaccard Index similarity measure. We use HCLUST with 6 linkage metrics to generate several partitions. You may build the partition with the highest coefficient. This code also provide an analysis about the partitioning.

This code is part of my doctoral research. The aim is to generate partitions from the Jaccard index for multilabel classification.