extractDrugAromaticBondsCount: Calculate the Number of Aromatic Bonds Descriptor

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

Calculate the Number of Aromatic Bonds Descriptor

Description

Calculate the Number of Aromatic Bonds Descriptor

Usage

extractDrugAromaticBondsCount(molecules, silent = TRUE)

Arguments

molecules	Parsed molucule object.
silent	Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

Calculates the number of aromatic bonds of a molecule.

Value

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

Examples

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

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

nanxstats/Rcpi documentation built on July 6, 2023, 9:57 a.m.