Description Usage Arguments Details Value Author(s) Examples
Number of Hydrogen Bond Acceptors
extractDrugHBondAcceptorCount(molecules, silent = TRUE)
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
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
an aromatic ether oxygen (i.e. an ether oxygen that is adjacent to at least one aromatic carbon)
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.
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named
Nan Xiao <https://nanx.me>
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smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugHBondAcceptorCount(mol) head(dat)
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