CDL Free and open source Chemical Descriptors Library for your Mac
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write library C++ library algorithm write algorithm represent molecule

CDL Description

Free and open source Chemical Descriptors Library for your Mac The Chemical Descriptors Library (CDL) is a C++ library that provides functionality in the area of chemical informatics.CDL provides a generic C++ framework to write algorithms for the calculation of molecular descriptors. CDL decouples descriptor's algorithms from the molecular graph with the use of iterators. As the C++ standard library, CDL uses iterators as the glue between algorithms and data-structures. However, there's more functionality required for a proper navigation of a graph. CDL provides necessary functions to access molecular vertices and edges in a generic way. CDL provides a generic interface to access bond and atomic properties, abstracting the access from the algorithms to the molecular properties. Here are some key features of "CDL": · Computational representation of molecules · Support of common molecular string representations, such as SMILES, MDL's MOL, INCHI. · Smile canonization algorithm - convenient for unique database identifier · Calculation of diverse molecular descriptors · Support of Daylight's SMARTS substructure search language · molecular fingerprints based on substructure, atom types, pharmacophores · pKa prediction · Synthetic accessibility estimation

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