Created
August 2, 2018 18:18
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Save CKannas/a4a3c84162d8cfbdf0ad2bfd251df862 to your computer and use it in GitHub Desktop.
Use RDKit, Scikit-Learn, Pandas to read molecules file (SMILES), calculate Tanimoto distance between the molecules and save them into a Pandas DataFrame for PCA analysis and visualisation.
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