extractDrugHybridizationRatio {Rcpi} | R Documentation

## 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`.

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.20.1 Index]