Descriptor that Calculates the Number of Hydrogen Bond Donors

Description

Descriptor that Calculates the Number of Hydrogen Bond Donors

Usage

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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 <http://nanx.me>

Examples

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

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

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