extractDrugMDE {Rcpi} | R Documentation

## Calculate Molecular Distance Edge (MDE) Descriptors for C, N and O

### Description

Calculate Molecular Distance Edge (MDE) Descriptors for C, N and O

### Usage

    extractDrugMDE(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 10 molecular distance edge (MDE) descriptor described in Liu, S., Cao, C., & Li, Z, and in addition it calculates variants where O and N are considered.

### Value

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

### Author(s)

Nan Xiao <https://nanx.me>

### References

Liu, S., Cao, C., & Li, Z. (1998). Approach to estimation and prediction for normal boiling point (NBP) of alkanes based on a novel molecular distance-edge (MDE) vector, lambda. Journal of chemical information and computer sciences, 38(3), 387-394.

### Examples

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

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

[Package Rcpi version 1.20.1 Index]