getSuspectInChIKey: Retrieve an InChIKey by SMILES or Name with Cactus/CTS

In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions

Description

A small wrapper function to retrieve an InChIKey with webservices. Cactus (https://cactus.nci.nih.gov/chemical/structure) is used to obtain a Key from SMILES; if this fails the Chemical Translation Service (CTS, http://cts.fiehnlab.ucdavis.edu/ is queried by name. Future extensions possible. If SMILES is available and Open Babel is installed, use getSuspectInChIKey.babel instead.

Usage

getSuspectInChIKey(smiles,name)

Arguments

smiles	Valid SMILES code used to retrieve the InChIKey.
name	Chemical name used to query CTS. Strange names will likely fail.

Value

Returns the InChIKey retrieved, or NA.

Author(s)

Emma Schymanski <[e-mail]>

See Also

getSuspectInChIKey.babel.

Examples

getSuspectInChIKey("c1ccccc1", "benzene")

schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.