prop_OB {ChemmineOB} | 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

    prop_OB(obmolRefs)

### Arguments

`obmolRefs` | A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to compute properites for. If you have your molecules in string format, you can create a list of OBMol references using the `forEachMol` function, see the example.

### Value

Returns a data frame with the following OpenBabel descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF", "title", "TPSA".

### Author(s)

Kevin Horan

### Examples

    	## Not run:  # remove when ubuntu 16.04 bug fixed
    		molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
    		prop_OB(molRefs)

    ## End(Not run)

[Package ChemmineOB version 1.30.0 Index]