chemtrans

Handy, little implementation of the online Chemical Identifier Resolver service to to find substance properties.

Resolves a chemical identifier (must be string or cell array of strings) into requested
outputs using the online Chemical Identifier Resolver service (https://cactus.nci.nih.gov/chemical/structure).

Can request Names, CAS-numbers, molecular formulae, molecular masses, and other identifiers.

Inputs:

Input: String or cell array of strings of chemical identifiers (Names, CAS-No., etc.)
request: String or cell array of strings with the parameters to include.
Options are:

'names' - Possible names (including trivial)
'cas' - CAS Registry Number
'mw' - Molecular Weight (average)
'formula' - Chemical Formula
'iupac_name' - IUPAC name
'stdinchikey' - Standard InChiKey
'stdinchi' - Standard InChi
'smiles' - SMILES
'uuuuu' - uuuuu Identifier
'image' - GIF image of structure

Example 1:

CAS = '99-85-4';
out = chemtrans(CAS,{'mw','formula'});

Example 2:

compounds = {'Acetone','Isoprene','99-85-4'};
out = chemtrans(compounds,{'mw','formula','cas'});