extractDrugXLogP {Rcpi} | R Documentation

## Descriptor that Calculates the Prediction of logP Based on the Atom-Type Method Called XLogP

### Description

Descriptor that Calculates the Prediction of logP Based on the Atom-Type Method Called XLogP

### Usage

    extractDrugXLogP(molecules, silent = TRUE)

### Arguments

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

### Details

Prediction of logP based on the atom-type method called XLogP.

### Value

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

### Author(s)

Nan Xiao <https://nanx.me>

### References

Wang, R., Fu, Y., and Lai, L., A New Atom-Additive Method for Calculating Partition Coefficients, Journal of Chemical Information and Computer Sciences, 1997, 37:615-621.

Wang, R., Gao, Y., and Lai, L., Calculating partition coefficient by atom-additive method, Perspectives in Drug Discovery and Design, 2000, 19:47-66.

### Examples

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

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

[Package Rcpi version 1.16.2 Index]