Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations - Ries, Benjamin; Alibay, Irfan; Swenson, David W. H.; Baumann, Hannah M.; Henry, Michael M.; Eastwood, James R. B.; Gowers, Richard J. (Journal of chemical theory and computation, 2024)
Keywords: Algorithms; Binding; Binding energy; Chemical properties; Free energy; Graph matching; Graph theory; Isomorphism; Ligands; Mapping; Statistical Mechanics; Stereoisomerism; Topology