extractDrugHBondDonorCount: Number of Hydrogen Bond Donors

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

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 (https://bit.ly/3qXQELf). 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.

Examples

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

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

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.