DIVATI (DIscrete deriVAtive-Type Indices) is a new software, which facilitate the automatic computation of Graph Derivative Indices (GDIs), such as: duplex, ternary, quaternary, high-order and mixed Discrete Derivatives (Finite Difference). These algorithms were implemented in the Java programming language, into a suite called Keysfinder Framework of TOMOCOMD-CARDD system. DIVATI needs a virtual machine for its execution, and in this case requires a JDK version 1.7 or superior. In the implementation of these algorithms were employed CDK (Chemical Development Kit library) for the handling of molecular structures. This tool can be calculating several molecular descriptors from graph derivate, with set of atomic weights, events, local calculations for atom-types or fragments and aggregation operators. This software supports MOL, SDF and SMILE (and .smi) file formats for the input. Moreover, this software supports CSV format (comma separated value), TXT format (space-separated values file) and ARFF (Attribute-Relation File Format) Weka file in output.

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Software requirements

DIVATI 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. DIVATI is a platform-independent software. DIVATI software only requires Java(TM) 7u80 Runtime Environment or superior on the system.

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Licence

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