GetTanimtoSim/DistMat as a lower triangular matrix and convert 2D array #RDKit #Chemoinformatics

Similarity / Dissimilarity matrix is often used for not only checking the bulk of molecular similarity but also the chemical space (such as MDS). The cost of pair similarity matrix is O(N^2). After calculation, I can get N x N similarity / dis similarity matrix. I found some functions to calculate similarity metrics in rdkitContinue reading “GetTanimtoSim/DistMat as a lower triangular matrix and convert 2D array #RDKit #Chemoinformatics”

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