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

Description Usage Arguments Details Value Author(s) References Examples

Description

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

Usage

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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.

Author(s)

Nan Xiao <http://nanx.me>

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

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

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


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