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I was wondering if this means that the measure of distance is not for the molecule itself but for its representation? Inherently, you must decide on a representation of a molecule in cheminformatics. In most cases, the representation is a "2D" valence-bond connection table (e.g., SMILES, SD file, ChemDraw, etc.) familiar to anyone who has taken an organic ...


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I found 3 properties: The molecular weight (MolWt) Wildman-Crippen partition coefficient (LogP) Topological Polar Surface Area (TPSA)


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