Description:Molecular Orbital PACkage
Abstract:The aims of the CancerGrid project are to develop focused molecule libraries with a high content of anti-cancer leads and to build models for predicting various properties for the molecules. Processing of the molecules is automated by different computer algorithms (in silico design). These algorithms must be executed in a strict order to produce the desired output therefore workflows have been designed for each procedure such as descriptor calculation, model building and property prediction. MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions. It is used by chemists and biochemists for both research and teaching, and runs on Windows and Linux platforms. The original program is public domain software written in Fortran.
The application was ported within the framework of the FP7 EDGeS project.