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Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases
Martínez-Santiago, Oscar, Millán-Cabrera, Reisel, Marrero-Ponce, Yovani, Barigye, Stephen J., Martínez-López, Yoan, Torrens, Francisco, Pérez-Giménez, FacundoVolume:
33
Language:
english
Journal:
Molecular Informatics
DOI:
10.1002/minf.201300173
Date:
May, 2014
File:
PDF, 614 KB
english, 2014