R/336-extractDrugMannholdLogP.R
extractDrugMannholdLogP.Rd
Descriptor that Calculates the LogP Based on a Simple Equation Using the Number of Carbons and Hetero Atoms
extractDrugMannholdLogP(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 MLogP
.
This descriptor calculates the LogP based on a simple equation using the number of carbons and hetero atoms. The implemented equation was proposed in Mannhold et al.
Mannhold, R., Poda, G. I., Ostermann, C., & Tetko, I. V. (2009). Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds. Journal of pharmaceutical sciences, 98(3), 861-893.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugMannholdLogP(mol) head(dat) # }