extractDrugMannholdLogP {Rcpi} | R Documentation

## Descriptor that Calculates the LogP Based on a Simple Equation Using the Number of Carbons and Hetero Atoms

### Description

Descriptor that Calculates the LogP Based on a Simple Equation Using the Number of Carbons and Hetero Atoms

### Usage

    extractDrugMannholdLogP(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 LogP based on a simple equation using the number of carbons and hetero atoms. The implemented equation was proposed in Mannhold et al.

### Value

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

### Author(s)

Nan Xiao <https://nanx.me>

### References

Mannhold, R., Poda, G. I., Ostermann, C., & Tetko, I. V. (2009). Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds. Journal of pharmaceutical sciences, 98(3), 861-893.

### Examples

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

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

[Package Rcpi version 1.30.0 Index]