getCactus: Retrieve information from Cactus

Description Usage Arguments Details Value Note Author(s) References See Also Examples

View source: R/webAccess.R

Description

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

Usage

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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

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

RMassBank documentation built on Nov. 8, 2020, 6:06 p.m.