extractDrugAtomCount: Calculate the Number of Atom Descriptor

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

Description

Calculate 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.

Details

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

Value

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

Author(s)

Nan Xiao <https://nanx.me>

Examples

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

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

Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.