extractDrugAIO {Rcpi} | R Documentation

## Calculate All Molecular Descriptors in Rcpi at Once

### Description

Calculate All Molecular Descriptors in Rcpi 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`.

### Details

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

### 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.

### Note

Note that we need 3-D coordinates of the molecules to calculate some of the descriptors, if not provided, these descriptors values will be `NA`.

### Author(s)

Nan Xiao <https://nanx.me>

### 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)

[Package Rcpi version 1.20.1 Index]