Rcpi (version 1.8.0)

extractDrugAtomCount: Calculates the Number of Atom Descriptor

Description

Calculates the Number of Atom Descriptor

Usage

extractDrugAtomCount(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 nAtom.

Details

Calculates the number of atoms of a certain element type in a molecule. By default it returns the count of all atoms.

Examples

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