Descriptor that Calculates the Number of Atoms in the Largest Chain

Usage

extractDrugLargestChain(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 nAtomLC.

Details

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.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
# \donttest{
mol = readMolFromSmi(smi, type = 'mol')
#> Error in parseSmiles(smi): The package "rcdk" is required to parse SMILES
dat = extractDrugLargestChain(mol)
#> Error in evaluateDescriptor(molecules, type = "LargestChainDescriptor",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error: object 'dat' not found