Molecules clustering code (PCA and K-means) for training datasets:

Could you please add the script/code for PCA and K-means clustering on the training dataset?

From the paper: "For all public datasets, compounds were clustered into five clusters using K-means based on a PCA-reduced 2048-bit Morgan circular fingerprint (radius 2), and one of the clusters is selected as a test set with the remaining four used as a training set."

I just wanted to make sure the process is as reproducible as possible.

The issue names no files, tests, or entry points, so first locate the existing training-dataset preparation code and determine how public datasets and fingerprints are represented. Done means providing a reproducible process that creates radius-2, 2048-bit Morgan fingerprints, reduces them with PCA, forms five K-means clusters, and records the selected test cluster and remaining training clusters.