Rcpi (version 1.8.0)

extractDrugHBondDonorCount: Descriptor that Calculates the Number of Hydrogen Bond Donors

Description

Descriptor that Calculates the 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.

Value

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

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)

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugHBondDonorCount(mol)
head(dat)