getPCdesc.title: Retrieve Record Title (Compound Name) from PubChem

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

Description

Retrieves record title (title name) from PubChem using PUG REST. Default behaviour is to retrieve by CID or InChIKey.

Usage

getPCdesc.title(query, from = "cid", timeout=10)

Arguments

query	string of the identifier (CID, InChIKey) to be converted
from	Type of input ID (default "cid", i.e. PubChem Compound ID, alternative "inchikey" to retrieve via InChIKey, or others (untried)).
timeout	The timeout, in seconds.

Details

For this function to work as expected, only one search entry should be used (e.g. one CID or InChIKey). The URL can accept comma separated CIDs, but this is currently ignored downstream. Thanks to Paul Thiessen and Evan Bolton from PubChem team for assistance.

Value

A list containing the CID and related record title (Name)

Author(s)

Emma Schymanski <[e-mail]>

References

PubChem search: http://pubchem.ncbi.nlm.nih.gov/

PubChem PUG REST: https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest

Examples

getPCdesc.title("22206")
getPCdesc.title("FZXISNSWEXTPMF-UHFFFAOYSA-N",from="inchikey")
getPCdesc.title("2244")
getPCdesc.title("1983")
#a non-live record 
getPCdesc.title("4644")

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