R/331-extractDrugLargestChain.R
extractDrugLargestChain.Rd
Descriptor that Calculates the Number of Atoms in the Largest Chain
extractDrugLargestChain(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 nAtomLC
.
This descriptor calculates the number of atoms in the largest chain.
Note that a chain exists if there are two or more atoms.
Thus single atom molecules will return 0
.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugLargestChain(mol) head(dat) # }