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@pwk2013 @D_B_McConnell to avoid confusion : Hyde is NOT a sum over interactions. Reulecke, I.; Lange, G.; Albrecht, J.; Klein, R.; Rarey, M. ChemMedChem 2008, 3 (6), 885–897. https://t.co/cTtANSuhXC Schneider, N.; J. Comput. Aided. Mol. Des. 2013, 27