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QuBiLS‐MIDAS: A parallel free‐software for molecular descriptors computation based on multilinear algebraic maps

Abstract:

The present report introduces the QuBiLS‐MIDAS software belonging to the ToMoCoMD‐CARDD suite for the calculation of three‐dimensional molecular descriptors (MDs) based on the two‐linear (bilinear), three‐linear, and four‐linear (multilinear or N‐linear) algebraic forms. Thus, it is unique software that computes these tensor‐based indices. These descriptors, establish relations for two, three, and four atoms by using several (dis‐)similarity metrics or multimetrics, matrix transformations, cutoffs, local calculations and aggregation operators. The theoretical background of these N‐linear indices is also presented. The QuBiLS‐MIDAS software was developed in the Java programming language and employs the Chemical Development Kit library for the manipulation of the chemical structures and the calculation of the atomic properties. This software is composed by a desktop user‐friendly interface and an Abstract …