createMolfile {RMassBank} | R Documentation

## Create MOL file for a chemical structure

### Description

Creates a MOL file (in memory or on disk) for a compound specified by the compound ID or by a SMILES code.

### Usage

    createMolfile(id_or_smiles, fileName = FALSE)

### Arguments

`id_or_smiles` | The compound ID or a SMILES code.
`fileName` | If the filename is set, the file is written directly to disk using the specified filename. Otherwise, it is returned as a text array.

### Details

The function invokes OpenBabel (and therefore needs a correctly set OpenBabel path in the RMassBank settings), using the SMILES code retrieved with `findSmiles` or using the SMILES code directly. The current implementation of the workflow uses the latter version, reading the SMILES code directly from the MassBank record itself.

### Value

A character array containing the MOL/SDF format file, ready to be written to disk.

### Author(s)

Michael Stravs

### References

OpenBabel: http://openbabel.org

### See Also

`findSmiles`

### Examples

    # Benzene:
    ## Not run:
    createMolfile("C1=CC=CC=C1")

    ## End(Not run)

[Package RMassBank version 2.14.1 Index]