Descriptor that Characterizing Molecular Complexity in Terms of Carbon Hybridization States

Usage

extractDrugHybridizationRatio(molecules, silent = TRUE)

Arguments

molecules: Parsed molucule object.
silent: Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named HybRatio.

Details

This descriptor calculates the fraction of sp3 carbons to sp2 carbons. Note that it only considers carbon atoms and rather than use a simple ratio it reports the value of Nsp3/(Nsp3 + Nsp2). The original form of the descriptor (i.e., simple ratio) has been used to characterize molecular complexity, especially in the are of natural products, which usually have a high value of the sp3 to sp2 ratio.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
# \donttest{
mol = readMolFromSmi(smi, type = 'mol')
#> Error in parseSmiles(smi): The package "rcdk" is required to parse SMILES
dat = extractDrugHybridizationRatio(mol)
#> Error in evaluateDescriptor(molecules, type = "HybridizationRatioDescriptor",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error: object 'dat' not found