extractDrugMDE: Calculate Molecular Distance Edge (MDE) Descriptors for C, N...

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

Calculate Molecular Distance Edge (MDE) Descriptors for C, N and O

Description

Calculate Molecular Distance Edge (MDE) Descriptors for C, N and O

Usage

extractDrugMDE(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 10 molecular distance edge (MDE) descriptor described in Liu, S., Cao, C., & Li, Z, and in addition it calculates variants where O and N are considered.

Value

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

References

Liu, S., Cao, C., & Li, Z. (1998). Approach to estimation and prediction for normal boiling point (NBP) of alkanes based on a novel molecular distance-edge (MDE) vector, lambda. Journal of chemical information and computer sciences, 38(3), 387-394.

Examples

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

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

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