Molecular descriptors software tools

Matrices are the most common mathematical tool to encode structural information of molecules. They usually are the starting point for the calculation of many molecular descriptors and graph invariants moreover, they constitute the mathematical form used as the molecule input in the majority of software packages for calculation of molecular descriptors. 

While many computational chemistry teams in the pharmaceutical industry have developed proprietary software for analyzing the diversity of libraries, many of them have done so using tools supplied by commercial vendors of computational chemistry software (e.g, Barnard Chemical Information, Chemical Design, Daylight Chemical Information Systems, MDL Information Systems, Molecular Simulations, and Tripos). Some vendors emphasize the importance of 3D descriptors, although 2D descriptors seem to work surprisingly well for certain applications. In the future, key issues are likely to... 

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