R/334-extractDrugLongestAliphaticChain.R
extractDrugLongestAliphaticChain.Rd
Descriptor that Calculates the Number of Atoms in the Longest Aliphatic Chain
extractDrugLongestAliphaticChain(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 nAtomLAC
.
This descriptor calculates the number of atoms in the longest aliphatic chain.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugLongestAliphaticChain(mol) head(dat) # }