extractDrugChiPath {Rcpi} | R Documentation

## Calculate the Kier and Hall Chi Path Indices of Orders 0 to 7

### Description

Calculate the Kier and Hall Chi Path Indices of Orders 0 to 7

### Usage

    extractDrugChiPath(molecules, silent = TRUE)

### Arguments

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

### Details

Evaluates chi path descriptors. This function utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.

### Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns 16 columns, The order and names of the columns returned is:

- `SP.0, SP.1, ..., SP.7` - Simple path, orders 0 to 7

- `VP.0, VP.1, ..., VP.7` - Valence path, orders 0 to 7

### Note

These descriptors are calculated using graph isomorphism to identify the various fragments. As a result calculations may be slow. In addition, recent versions of Molconn-Z use simplified fragment definitions (i.e., rings without branches etc.) whereas these descriptors use the older more complex fragment definitions.

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.20.1 Index]