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Rchemcpp (version 2.10.0)

Similarity measures for chemical compounds

Description

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.

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Version

Monthly Downloads

6

Version

2.10.0

License

GPL (>= 2.1)

Maintainer

Guenter Klambauer

Last Published

February 15th, 2017

Functions in Rchemcpp (2.10.0)

Rcpp_Rmolecule-class

Class "Rcpp_Rmolecule"
Rcpp_Rmoleculeset-class

Class "Rcpp_Rmoleculeset"
sd2gram

sd2gram - Similarity of molecules by the marginalized kernel and proposed extensions.
Rchemcpp-package

Rchemcpp provides tools for comparing chemical compounds
createRMolecule

createRMolecule
sd2gram3Dspectrum

sd2gram3Dspectrum - Similarity of molecules by fast approximations of the pharmacophore kernel
sd2gram3Dpharma

sd2gram3Dpharma - Similarity of molecules by the exact pharmacophore kernel.
sd2gramSpectrum

sd2gramSpectrum - Similarity of molecules by walk-based graph kernels
getMoleculePropertyFromSDF

getMoleculePropertyFromSDF - a helper function
readRmoleculeset

Generating an Rmoleculeset from an SDF file
sd2gramSubtree

sd2gramSubtree - Similarity of molecules by several graph kernels based on the count of common subtrees
getMoleculeNamesFromSDF

getMoleculeNamesFromSDF - a helper function