getCactus {RMassBank} | R Documentation

## Retrieve information from Cactus

### Description

Retrieves information from the Cactus Chemical Identifier Resolver (PubChem).

### Usage

    getCactus(identifier, representation)

### Arguments

`identifier` | Any identifier interpreted by the resolver, e.g. an InChI key or a SMILES code.
`representation` | The desired representation, as required from the resolver. e.g. `stdinchikey`, `chemspider_id`, `formula`... Refer to the webpage for details.

### Details

It is not necessary to specify in which format the `identifier` is. Somehow, cactus does this automatically.

### Value

The result of the query, in plain text. Can be NA, or one or multiple lines (character array) of results.

### Note

Note that the InChI key is retrieved with a prefix (`InChIkey=`), which must be removed for most database searches in other databases (e.g. CTS).

### Author(s)

Michael Stravs

### References

cactus Chemical Identifier Resolver: http://cactus.nci.nih.gov/chemical/structure

### See Also

`getCtsRecord`, `getPcId`

### Examples

    # Benzene:
    getCactus("C1=CC=CC=C1", "cas")
    getCactus("C1=CC=CC=C1", "stdinchikey")
    getCactus("C1=CC=CC=C1", "chemspider_id")

[Package RMassBank version 2.16.0 Index]