Rcpi (version 1.8.0)

extractDrugAromaticAtomsCount: Calculates the Number of Aromatic Atoms Descriptor

Description

Calculates the Number of Aromatic Atoms Descriptor

Usage

extractDrugAromaticAtomsCount(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 naAromAtom.

Details

Calculates the number of aromatic atoms of a molecule.

Examples

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