Descriptor that Calculates the Number of Atoms in the Largest Pi Chain

extractDrugLargestPiSystem(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 nAtomP.

Details

This descriptor calculates the number of atoms in the largest pi chain.

Examples

# NOT RUN {
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
# }# NOT RUN {
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugLargestPiSystem(mol)
head(dat)
# }