extractDrugHBondDonorCount {Rcpi} | R Documentation

## Number of Hydrogen Bond Donors

### Description

Number of Hydrogen Bond Donors

### Usage

    extractDrugHBondDonorCount(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 number of hydrogen bond donors using a slightly simplified version of the PHACIR atom types (http://www.chemie.uni-erlangen.de/model2001/abstracts/rester.html). The following groups are counted as hydrogen bond donors:

- Any-OH where the formal charge of the oxygen is non-negative (i.e. formal charge >= 0)

- Any-NH where the formal charge of the nitrogen is non-negative (i.e. formal charge >= 0)

### Value

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

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.20.1 Index]