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An Open Environment to Support the Development of Computational Chemistry Solutions

机译：开放的环境，支持计算化学解决方案的发展

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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. The characteristics of the developed system permit the easy integration of either user, proprietary and free software.
机译：在本文中，我们提出了一个开放的软件环境，专门用于支持计算化学的研究。名为CoChiSE（计算性Chimica软件环境）的软件是使用Eclipse作为IDE完全用Java开发的。通过这种方式，该系统通过面向不同角度的集成，以解决计算化学研究的不同方面。 CoChiSE能够管理大型化学数据库，并维护有关分子和性质的信息；此信息可以与最流行的标准文件格式导出和导入。该系统还允许用户执行不同类型的同构和分子相似性的计算。此外，CoChiSE结合了负责分子描述符计算的观点，考虑了超过400种不同类别的描述符。所有信息和系统角度都集成在同一环境中，因此用户可以管理大量信息。所开发系统的特性使用户，专有和自由软件的集成变得容易。

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