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Fix PubChem SMILES retrieval and add CAS number lookup for PubChem - #185

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@joXemMx

@joXemMx joXemMx commented Oct 6, 2026

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SMILES lookup using PubChem can currently never return a result. The SMILES retrieval was still looking at deprecated keywords Canonical and Isomeric. Those where superseded by Connectivity and Absolute.

Apart from that bugfix, I added CAS number lookup for PubChem, e.g. ("casno", "inchi", "from_casno").

Both changes are tested on online tests. The test for SMILES retrieval fails for the old keywords.

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