The QuBiLs-MIDAS software is for the calculation of 3D molecular descriptors based on the two-linear (bilinear), three-lineal and four-linear (multi-linear or N-linear) algebraic forms. Thus, is the unique software that compute these kinds of indices, establishing relations among two, three and four atoms, applying several (dis)similarity metrics or multi-metrics, matrix transformations (simple-stochastic, double-stochastic and mutual probability), cut-offs, local calculations and aggregation operators. The QuBiLS-MIDAS software was developed in the Java programming language and employ 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-MIDAS software presents functionalities for data cleaning tasks and for batch processing of the molecular descriptors. In addition, it has as feature the parallel and distributed calculation of the molecular descriptors through the use of all available processors in the modern computers, or by using several heterogeneous workstations by means of the T-arenal Platform of Distributed Tasks.

How to cite

García-Jacas, C. R.; Marrero-Ponce, Y.; Acevedo-Martínez, L.; Barigye, S. J.; Valdés-Martiní, J. R.; Contreras-Torres, E., QuBiLS-MIDAS: A Parallel Free-Software for Molecular Descriptors Computation based on Multi-Linear Algebraic Maps. J. Comput. Chem. 2014, 35, 1395–1409. DOI: 10.1002/jcc.23640

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System requirements

QuBiLs-MIDAS software runs on a wide variety of operating systems and computers. This release can run either interactively or in batch mode, which permits sequential execution to be distributed across multiple processors (and/or cores) workstations, even in a heterogeneous computing environment. In general terms the minimal and recommended system requirements are:

Hardware:

  • Processor: All processors developed hereafter by Intel Corp. are supported on the assembly level optimization. All AMD current processors work as old Pentium with higher clock frequency (no special optimization).
  • Processor Clock Speed: minimum Intel(R) Celeron(R) M processor 1.40GHz or equivalent. Recommended Intel(R) Core2Quad processor 2.5GHz or above.
  • Memory: 256MB minimum, 512MB default tuning. We recommend at least 1 GB by each processor to use.

Software:

Operation system: QuBiLS-MIDAS software is designed to run on any UNIX/LINUX or MAC platforms, as well as on microcomputers running Windows 95, 98, ME, 2000 or XP, Vista, 7 and above. QuBiLS-MIDAS is platform-independent software.

Operation system extensions: QuBiLS-MIDAS software requires Java(TM) 8u92 Runtime Environment on the system.

Supported environments

windowsmacOSlinuxsolarisOSfreeBSD_OS

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Licence

This software is free for all (e.g. personal, academic, non-profit, non-commercial, government, commercial, etc) to use.