/molecular-clustering

Molecular clustering with umap, hdbscan, kmeans

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molecular-clustering

Molecular clustering with umap, hdbscan, kmeans

Main methods:

  1. Obtain dimension reduction feature data of molecules through umap

  2. Then cluster by hdbscan or kmeans clustering method (hdbscan does not support specifying the total number of final clustering, which may be very large; kmeans can specify the total number of clusters)