Descriptor that Characterizing Molecular Complexity in Terms of Carbon Hybridization States
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
This descriptor calculates the fraction of sp3 carbons to sp2 carbons. Note that it only considers carbon atoms and rather than use a simple ratio it reports the value of Nsp3/(Nsp3 + Nsp2). The original form of the descriptor (i.e., simple ratio) has been used to characterize molecular complexity, especially in the are of natural products, which usually have a high value of the sp3 to sp2 ratio.
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>
1 2 3 4 5
Want to suggest features or report bugs for rdrr.io? Use the GitHub issue tracker.