Abstract
In this paper, we describe a Java free tool for the calculation of molecular descriptors. Molecular descriptors are invariants extracted from graphs (molecular graphs) representing chemical compounds, and they are used for the development of QSAR models for the prediction of properties and activities of chemical compounds and drugs. The Molecular Descriptors (MDC) library developed is based on the open source code CDK (Chemical Development Kit) extending the scope of this software to the calculation of a large number of molecular descriptors. The large number of molecular descriptors included in MDC makes this library a powerful tool for Computational Chemistry and Chemometric researchers.
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