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RESEARCH PRODUCT

MOESM1 of QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations

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Additional file 1. The mathematical definitions of the norms, means and statistical invariants as generalizations of the linear combination of LOVIs as global (and/or local) MDs aggregation operator, as well as classical algorithms which generalize the first three groups are presented as Figure SI1-Table S12. The UML diagram (Figure SI3), a debug report file content (Figure SI4), a batch process manager dialog window (Figure SI5) are also listed. Some results of the factor analysis by the principal component method are shown as Table SI6-Table SI8, and finally, the names of structures for Cramer’s steroid database and their corresponding values for the binding affinity to the corticosteroid-binding globulin (CBG) is in Table SI9.