extractDrugLargestChain: Descriptor that Calculates the Number of Atoms in the Largest...

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Descriptor that Calculates the Number of Atoms in the Largest Chain

Description

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.

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.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named nAtomLC.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugLargestChain(mol)
head(dat)

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.