propOB {ChemmineR} | R Documentation

## Properties from OpenBabel

### 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)

[Package ChemmineR version 2.30.2 Index]