extractDrugXLogP: Descriptor that Calculates the Prediction of logP Based on...

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Descriptor that Calculates the Prediction of logP Based on the Atom-Type Method Called XLogP

Description

Descriptor that Calculates the Prediction of logP Based on the Atom-Type Method Called XLogP

Usage

extractDrugXLogP(molecules, silent = TRUE)

Arguments

molecules	Parsed molucule object.
silent	Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

Prediction of logP based on the atom-type method called XLogP.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named XLogP.

References

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.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugXLogP(mol)
head(dat)

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.