getPCproperty.MF: Retrieve Property Information from PubChem

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

Description

Retrieves property data for MetFrag from PubChem using PUG REST. Default behaviour is to retrieve by CID or InChIKey. Properties returned are MolecularFormula, IsomericSMILES, InChI, InChIKey, IUPACName and MonoisotopicMass

Usage

getPCproperty.MF(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 related property information

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

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

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