extractDrugCarbonTypes {Rcpi}R Documentation

Topological Descriptor Characterizing the Carbon Connectivity in Terms of Hybridization

Description

Topological Descriptor Characterizing the Carbon Connectivity in Terms of Hybridization

Usage

extractDrugCarbonTypes(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

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

Details

Calculates the carbon connectivity in terms of hybridization. The function calculates 9 descriptors in the following order:

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns 9 columns named C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3 and C4SP3.

Author(s)

Nan Xiao <https://nanx.me>

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugCarbonTypes(mol)
head(dat)

[Package Rcpi version 1.30.0 Index]