R/327-extractDrugHybridizationRatio.R
extractDrugHybridizationRatio.Rd
Descriptor that Characterizing Molecular Complexity in Terms of Carbon Hybridization States
extractDrugHybridizationRatio(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named HybRatio
.
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.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugHybridizationRatio(mol) head(dat) # }