Friday, March 21, 2008

Pharmacophore Representation and Searching (Rajarshi Guha, John H van Drie)

In this article we describe the design and use of a set of Java classes to represent pharmacophores and use such representations in pharmacophore searching applications.

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Saturday, July 14, 2007

Development of the RDF Proton Descriptors (Federico Marighetti)

This article presents recent work that is aimed at the development of the RDF Proton Descriptors in CDK. The file RDFProtonDescriptor class has been splitted in five distinct classes, each containing a separate RDF proton descriptor.

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