extractDrugTPSA {Rcpi} | R Documentation

## Descriptor of Topological Polar Surface Area Based on Fragment Contributions (TPSA)

### Description

Descriptor of Topological Polar Surface Area Based on Fragment Contributions (TPSA)

### Usage

    extractDrugTPSA(molecules, silent = TRUE)

### Arguments

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

### Details

Calculate the descriptor of topological polar surface area based on fragment contributions (TPSA).

### Value

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

### Author(s)

Nan Xiao <https://nanx.me>

### References

Ertl, P., Rohde, B., & Selzer, P. (2000). Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. Journal of medicinal chemistry, 43(20), 3714-3717.

### Examples

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

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

[Package Rcpi version 1.20.1 Index]