extractDrugCarbonTypes: Topological Descriptor Characterizing the Carbon Connectivity...

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

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:

• C1SP1 - triply hound carbon bound to one other carbon

• C2SP1 - triply bound carbon bound to two other carbons

• C1SP2 - doubly hound carbon bound to one other carbon

• C2SP2 - doubly bound carbon bound to two other carbons

• C3SP2 - doubly bound carbon bound to three other carbons

• C1SP3 - singly bound carbon bound to one other carbon

• C2SP3 - singly bound carbon bound to two other carbons

• C3SP3 - singly bound carbon bound to three other carbons

• C4SP3 - singly bound carbon bound to four other carbons

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.

Examples

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

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

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.