Isomeric Smiles no longer available via pubchem online

[Jmegan042]

Problem:

Fetching information from the online pubchem database now fails due to a removed field.

MetFragRelaunched/MetFragLib/src/main/java/de/ipbhalle/metfraglib/database/OnlinePubChemDatabase.java

Line 282 in 100f49d

String urlname = "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/" + idString + "/property/inchi,XLogP,InChIKey,MolecularFormula,IsotopeAtomCount,IsomericSMILES,MonoisotopicMass,IUPACName/CSV";

This field uses the IsomericSMILES parameter, which is no longer supported by pubchem (as of July 2025). Removal of this in the constructed URL confirms the other parameters are working as intended still.

Proposed solution:

Either remove this field from being hard coded in, or revise it to use the standard SMILES tag.

Related documentation:

https://pubchem.ncbi.nlm.nih.gov/docs/glossary#section=SMILES

[schymane]

We need the SMILES in there (otherwise MetFrag will revert to InChI and this is less ideal), so this should be revised to the SMILES tag instead of IsomericSMILES, not removed ...