QuBiLs-MAS software is for the calculation of 2D molecular descriptors based on the bilinear, quadratic and linear algebraic forms. Thus, is the unique software that compute these kinds of indices, applying matrix transformations (simple-stochastic, double-stochastic and mutual probability), cut-offs, local calculations and aggregation operators. QuBiLS-MAS software was developed in Java programming language and it uses the Chemical Development Kit (CDK) 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 API library. The former was created to ease to the users the configuration of the different options of the molecular descriptors, while the library was designed to be easily integrated in other software for chemo-informatics applications. Also, the QuBiLs-MAS software presents functionalities for data cleaning tasks and for batch processing of the molecular descriptors.
How to cite
Valdés-Martiní, J. R.; Marrero-Ponce, Y.; García-Jacas, C. R.; Martinez-Mayorga, K.; Barigye, S. J.; Vaz d‘Almeida, Y. S.; Pham-The, Hai.; Pérez-Giménez, F.; Morell, C. A. QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations. Journal of Cheminformatics. 2017, 9 (35), 1-26. DOI: DOI: 10.1186/s13321-017-0211-5
Software requirements
QuBiLS-MAS software is a fully cross-platform software. It only requires Java(TM) 8u92 Runtime Environment or superior on the system.
