R/314-extractDrugBondCount.R
extractDrugBondCount.Rd
Calculate the Descriptor Based on the Number of Bonds of a Certain Bond Order
extractDrugBondCount(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 nB
.
Calculates the descriptor based on the number of bonds of a certain bond order.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugBondCount(mol) head(dat) # }