propOB: Properties from OpenBabel

In ChemmineR: Cheminformatics Toolkit for R

Description

Generates the following descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF","title", "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.

Author(s)

Kevin Horan

Examples

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

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.