SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications - Dias-Silva, Jefferson R; Oliveira, Vitor M; Sanches-Neto, Flávio O; Wilhelms, Renan Z; Queiroz Júnior, Luiz H. K (Physical chemistry chemical physics : PCCP, 2023)
Keywords: Algorithms; Chemical equilibrium; Decision making; Functional groups; Goodness of fit; Machine learning; NMR; Nuclear magnetic resonance; Search algorithms; Similarity; Spectra; Spectrometry; Spectroscopy