I have found that DS or PP could cluster the molecules in two supervised way, either average number per cluster or the cluster number must be fixed if you want to get the library clustered.
So I want to know if we can cluster the molecules just by setting a Tanimoto coefficient(e.g. 0.8) ?
So I want to know if we can cluster the molecules just by setting a Tanimoto coefficient(e.g. 0.8) ?