Number of Hydrogen Bond Donors
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
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)
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named
Nan Xiao <http://nanx.me>
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