Rcpi (version 1.8.0)

extractDrugWeight: Descriptor that Calculates the Total Weight of Atoms

Description

Descriptor that Calculates the Total Weight of Atoms

Usage

extractDrugWeight(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 MW.

Details

This descriptor calculates the molecular weight.

Examples

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