Rcpi (version 1.8.0)

extractDrugLongestAliphaticChain: Descriptor that Calculates the Number of Atoms in the Longest Aliphatic Chain

Description

Descriptor that Calculates the Number of Atoms in the Longest Aliphatic Chain

Usage

extractDrugLongestAliphaticChain(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 nAtomLAC.

Details

This descriptor calculates the number of atoms in the longest aliphatic chain.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugLongestAliphaticChain(mol)
head(dat)