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 |