R/349-extractDrugXLogP.R
extractDrugXLogP.Rd
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 |
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named XLogP
.
Prediction of logP based on the atom-type method called XLogP.
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.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugXLogP(mol) head(dat) # }