extractDrugBondCount: Calculate the Descriptor Based on the Number of Bonds of a...

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

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

Description

Calculate 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.

Details

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

Value

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

Examples

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

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

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