extractDrugXLogP {Rcpi} | R Documentation |
Descriptor that Calculates the Prediction of logP Based on the Atom-Type Method Called XLogP
extractDrugXLogP(molecules, silent = TRUE)
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Prediction of logP based on the atom-type method called XLogP.
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named XLogP
.
Nan Xiao <https://nanx.me>
Wang, R., Fu, Y., and Lai, L., A New Atom-Additive Method for Calculating Partition Coefficients, Journal of Chemical Information and Computer Sciences, 1997, 37:615-621.
Wang, R., Gao, Y., and Lai, L., Calculating partition coefficient by atom-additive method, Perspectives in Drug Discovery and Design, 2000, 19:47-66.
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugXLogP(mol) head(dat)