extractDrugHBondAcceptorCount {Rcpi} | R Documentation

## Number of Hydrogen Bond Acceptors

### Description

Number of Hydrogen Bond Acceptors

### Usage

    extractDrugHBondAcceptorCount(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 acceptors using a slightly simplified version of the PHACIR atom types. The following groups are counted as hydrogen bond acceptors: any oxygen where the formal charge of the oxygen is non-positive (i.e. formal charge <= 0) except

1. an aromatic ether oxygen (i.e. an ether oxygen that is adjacent to at least one aromatic carbon)

2. an oxygen that is adjacent to a nitrogen

and any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a nitrogen that is adjacent to an oxygen.

### Value

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

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.24.0 Index]