An Open Environment to Support the Development of Computational Chemistry Solutions

In this paper we present an open software environment devoted to support the investigations in computational chemistry. The software, named CoChiSE (Computational Chimica Software Environment) is fully developed in Java using Eclipse as IDE; in this way, the system is integrated by different perspectives oriented to solve different aspects of the computational chemistry research. CoChiSE is able to manage large chemical databases, maintaining information about molecules and properties as well; this information can be exported and imported to/from the most popular standard file formats. The system also allows the user to perform the calculation of different type of isomorphism and molecular similarity. Besides, CoChiSE incorporates a perspective in charge of the calculation of molecular descriptors, considering more than four hundred descriptors of different categories. All the information and system perspectives are integrated in the same environment, so a huge amount of information is managed by the user...