Rcpi (version 1.8.0)

extractDrugBondCount: Calculates the Descriptor Based on the Number of Bonds of a Certain Bond Order

Description

Calculates the Descriptor Based on the Number of Bonds of a Certain Bond Order

Usage

extractDrugBondCount(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

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

Details

Calculates the descriptor based on the number of bonds of a certain bond order.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugBondCount(mol)
head(dat)