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Rchemcpp 1.99.0

by klambaue - September 10, 2013, 09:10:13 CET [ ] 18793 views, 4164 downloads, 0 subscriptions

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About: The Rchemcpp package implements the marginalized graph kernel and extensions, Tanimoto kernels, graph kernels, pharmacophore and 3D kernels suggested for measuring the similarity of molecules.

Changes:

Moved from CRAN to Bioconductor. Improved handling of molecules, visualization and examples.

Authors: Michael Mahr, Guenter Klambauer
License: Lgpl
Programming Language: C++, R

Operating System: Linux, Windows, Macos
Data Formats: Mol, Sd, Sdf
Tags: Support Vector Machine, Graph, Kernels, Kernel Methods, Graph Kernels, Molecules, Graph Kernel, Graph Similarity, Algorithm

ChemCpp 1.0.2

by pmahe - November 28, 2007, 21:47:44 CET [ ] 10028 views, 3442 downloads, 0 subscriptions

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About: ChemCpp is a C++ toolbox for chemoinformatics focusing on the computation of kernel functions between chemical compounds.

Changes:

Initial Announcement on mloss.org.

Authors: Pierre Mahe, Jean Luc Perret, Jean Philippe Vert
License: Lgpl
Programming Language: C++

Operating System: Linux
Data Formats: None
Tags: Kernel Methods, Chemoinformatics, Graph Kernels, Molecules

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Rchemcpp 1.99.0

ChemCpp 1.0.2