Rcpi (version 1.8.0)

extractDrugAIO: Calculates All the Molecular Descriptors in the Rcpi Package at Once

Description

Calculates All the Molecular Descriptors in the Rcpi Package at Once

Usage

extractDrugAIO(molecules, silent = TRUE, warn = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

warn

Logical. Whether the warning about some descriptors need the 3D coordinates should be shown or not after the calculation, default is TRUE.

Value

A data frame, each row represents one of the molecules, each column represents one descriptor. Currently, this function returns total 293 descriptors composed of 48 descriptor types.

Details

This function calculates all the molecular descriptors in the Rcpi package at once.

Examples

# Load 20 small molecules that have 3D coordinates
sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')
mol = readMolFromSDF(sdf)
dat = extractDrugAIO(mol, warn = FALSE)