Descriptor that Calculates the Number of Atoms in the Longest Aliphatic Chain

Description

Descriptor that Calculates the Number of Atoms in the Longest Aliphatic Chain

Usage

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extractDrugLongestAliphaticChain(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 number of atoms in the longest aliphatic chain.

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>

Examples

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

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

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