Similarity measures for chemical compounds


[Up] [Top]

Documentation for package ‘Rchemcpp’ version 2.24.0

Help Pages

Rchemcpp-package Rchemcpp provides tools for comparing chemical compounds
createRMolecule createRMolecule
getMoleculeNamesFromSDF getMoleculeNamesFromSDF - a helper function
getMoleculePropertyFromSDF getMoleculePropertyFromSDF - a helper function
length-method Class '"Rcpp_Rmoleculeset"'
Rchemcpp Rchemcpp provides tools for comparing chemical compounds
Rcpp_Rmolecule-class Class '"Rcpp_Rmolecule"'
Rcpp_Rmoleculeset-class Class '"Rcpp_Rmoleculeset"'
readRmoleculeset Generating an Rmoleculeset from an SDF file
Rmolecule Class '"Rcpp_Rmolecule"'
Rmoleculeset Class '"Rcpp_Rmoleculeset"'
sd2gram sd2gram - Similarity of molecules by the marginalized kernel and proposed extensions.
sd2gram3Dpharma sd2gram3Dpharma - Similarity of molecules by the exact pharmacophore kernel.
sd2gram3Dspectrum sd2gram3Dspectrum - Similarity of molecules by fast approximations of the pharmacophore kernel
sd2gramSpectrum sd2gramSpectrum - Similarity of molecules by walk-based graph kernels
sd2gramSubtree sd2gramSubtree - Similarity of molecules by several graph kernels based on the count of common subtrees