Silicos NV contributes Spectrophore code

The upcoming release of Open Babel version 2.3 will incorporate the Spectrophore(TM) descriptor code kindly provided by the Belgian computational chemistry service company Silicos NV.

A Spectrophore(TM) is a descriptor that is derived from the three-dimensional property space surrounding molecules. Properties which are currently included in the calculation of a Spectrophore(TM) include partial atomic charges, atomic lipophilicity values, atomic electrophilicity values, and an atomic shape deviation parameter. Additional atomic properties can easily be added to the code.

In a standard configuration, Spectrophores(TM) are calculated as an array of 48 real numbers. Given this numeric feature, Spectrophores(TM) are very well-suited for the calculation of self-organising maps and the generation of sophisticated clustering and statistical models, such as support vector machines, Bayesian classification models, standard regression and neural networks. Spectrophores(TM) can also be configured so that the descriptors can capture stereochemical differences between molecules.

Version 2.3 of Open Babel will incorporate both the 'OBSpectrophore class' to incorporate in the user's own code, and a standalone tool called 'obspectrophore' which can be used to calculate Spectrophores(TM) from an input file.

For more information regarding Spectrophores(TM) or the use thereof, please consult Silicos' website at www.silicos.com or the relevant Spectrophore(TM) documentation which will be provided as part of the Open Babel version 2.3.

Posted by Geoff Hutchison 2010-07-06

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