Descriptor of Topological Polar Surface Area Based on Fragment Contributions (TPSA)
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
Calculate the descriptor of topological polar surface area based on fragment contributions (TPSA).
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>
Ertl, P., Rohde, B., & Selzer, P. (2000). Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. Journal of medicinal chemistry, 43(20), 3714-3717.
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