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:

- `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`.

### 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 1.20.1 Index]