1.0.2, November 2007


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

Its development was initiated during the SAKURA project, a collaboration program between the Bioinformatics Center of Kyoto University, Japan, and the Center for Computational Biology of Ecole des Mines de Paris, France.

People involved are:


ChemCpp consists of a C++ library, implementing on a set of classes designed to handle molecules (the Molecule class) and datasets of molecules (the MoleculeSet class), together with a set of binary executables -- or tools -- making use of this library for molecular manipulations and kernel functions computations.

ChemCpp is essentially designed to handle molecules represented under the MDL file format (MOL and SDF files).

The tools included so far in ChemCpp can be split in two categories:

The kernel functions that can be computed include:

A detailed description of the different classes can be found in the present HTML documentation (see the Class Hierarchy or Class List above tabs).

Please refer to the ChemCpp User-Guide for more details about the different tools and precise references about the above kernel functions.


Please refer to the ChemCpp User-Guide, or to the INSTALL file.


Todo list


This software is published under the terms of the GNU Lesser General Public License. See The GNU Lesser General Public License as a text file.


Authors of ChemCpp can be contacted at the following adresses:


SourceForge project homepage
Generated on Wed Nov 28 12:12:51 2007 for ChemCpp by  doxygen 1.4.6