Calculate All Molecular Descriptors in Rcpi at Once

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.

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.

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.

Examples

# Load 20 small molecules that have 3D coordinates
sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')
# \donttest{
mol = readMolFromSDF(sdf)
#> Error in loadMolecules(normalizePath(sdffile)): The package "rcdk" is required to load molecular structures
dat = extractDrugAIO(mol, warn = FALSE)# }
#> Error in evaluateDescriptor(molecules, type = descNames, silent = silent): The package "rcdk" is required to compute molecular descriptors