ChemmineR (version 2.24.2)

propOB: Properties from OpenBabel

Description

Generates the following descriptors in the given order: 'abonds', 'atoms', 'bonds', 'dbonds', 'HBA1', 'HBA2', 'HBD', 'logP', 'MR', 'MW', 'nF', 'sbonds', 'tbonds', 'TPSA'.

Usage

propOB(sdfSet)

Arguments

sdfSet

An SDFset object.

Value

A data frame with a row for each compound in the given data frame and a named column for each property.

Examples

	## Not run: 
# 		library(ChemmineR)
# 		data(sdfsample)
# 		propOB(sdfsample)
# 	## End(Not run)