R/342-extractDrugTPSA.R
extractDrugTPSA.Rd
Descriptor of Topological Polar Surface Area Based on Fragment Contributions (TPSA)
extractDrugTPSA(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 TopoPSA
.
Calculate the descriptor of topological polar surface area based on fragment contributions (TPSA).
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.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugTPSA(mol) head(dat) # }