extractDrugHybridizationRatio: Descriptor that Characterizing Molecular Complexity in Terms...

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

Descriptor that Characterizing Molecular Complexity in Terms of Carbon Hybridization States

Description

Descriptor that Characterizing Molecular Complexity in Terms of Carbon Hybridization States

Usage

extractDrugHybridizationRatio(molecules, silent = TRUE)

Arguments

molecules	Parsed molucule object.
silent	Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

This descriptor calculates the fraction of sp3 carbons to sp2 carbons. Note that it only considers carbon atoms and rather than use a simple ratio it reports the value of Nsp3/(Nsp3 + Nsp2). The original form of the descriptor (i.e., simple ratio) has been used to characterize molecular complexity, especially in the are of natural products, which usually have a high value of the sp3 to sp2 ratio.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named HybRatio.

Examples

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

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

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