obmol {ChemmineR} | R Documentation

## obmol

### Description

Return reference to an OBMol from OpenBabel, if available. Operates on SDF or SDFset objects.

### Usage

    obmol(x)

### Arguments

`x` | object of class `SDF` or `SDFset`

### Value

A pointer to an OBMol object, or a vector of pointers for an `SDFset`.

### Author(s)

Kevin Horan

### See Also

`header`, `atomcount`, `bondblock`, `datablock`, `cid`, `sdfid`

### Examples

    ## SDF/SDFset instances
    if(ChemmineR:::.haveOB()){
    	data(sdfsample)
    	sdfset <- sdfsample
    	sdf <- sdfset[[1]]

    	obmolRef = obmol(sdf)
    }

[Package ChemmineR version 3.44.0 Index]