extractDrugAIO: Calculate All Molecular Descriptors in Rcpi at Once

Description Usage Arguments Details Value Note Author(s) Examples

View source: R/300-extractDrugAIO.R

Description

Calculate All Molecular Descriptors in Rcpi at Once

Usage

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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

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

mol = readMolFromSDF(sdf)
dat = extractDrugAIO(mol, warn = FALSE)

Rcpi documentation built on Nov. 1, 2018, 3 a.m.