extractDrugMannholdLogP: Descriptor that Calculates the LogP Based on a Simple...

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

Descriptor that Calculates the LogP Based on a Simple Equation Using the Number of Carbons and Hetero Atoms

Description

Descriptor that Calculates the LogP Based on a Simple Equation Using the Number of Carbons and Hetero Atoms

Usage

extractDrugMannholdLogP(molecules, silent = TRUE)

Arguments

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

Details

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.

Value

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

References

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.

Examples

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

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

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