Rchemcpp (1.0.4)

An R interface for the ChemCpp library.


Rchemcpp compares sets of molecules and returns a similarity matrix. This matrix can be used as input to support vector machines. It wraps the c++ library 'chemcpp' by P. Mahe and J.-L. Perret to emulate the tools "sd2gram", "sd2gram3Dspectrum", "sd2gramSubtree", "sd2gram3Dpharma" and "sd2gramSpectrum".

Maintainer: Guenter Klambauer
Author(s): Michael Mahr, Guenter Klambauer

License: GPL (>= 2.1)

Uses: Rcpp, RcppClassic, apcluster

Released over 7 years ago.