R/326-extractDrugHBondDonorCount.R
extractDrugHBondDonorCount.Rd
Number of Hydrogen Bond Donors
extractDrugHBondDonorCount(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named nHBDon
.
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)
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugHBondDonorCount(mol) head(dat) # }