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Rcpi (version 1.8.0)

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

Description

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

Usage

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

Run this code

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

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