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Scheme 1 | Journal of Cheminformatics

Scheme 1

From: Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)

Scheme 1

General workflow for the calculation of the Choquet integral-based fuzzy QuBiLS-MIDAS molecular descriptors. (1) Computation of the molecular vectors according to the atomic properties selected; (2) Computation of the molecular vectors considering chiral properties (optional); (3) Computation of the non-stochastic two-tuple, three-tuple or four-tuple matrices, for \(k = 1\), from 3D Cartesian coordinates of each atom; (4) Consider atom-types or local-fragments (optional); (5) Apply molecular cutoffs (optional); (6) Computation of the simple-stochastic, double-stochastic and mutual probability matrices, as well as of the kth matrices using the Hadamard product; (7) Split the matrices calculated in atom-level matrices; (8) Computation of the atom-level indices (descriptors) using the molecular vectors calculated in the steps 1–2; and (9) Apply the Choquet integral on the vector of atom-level descriptors

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