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Fix PubChem SMILES retrieval and add CAS number lookup for PubChem - #185
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@joXemMx thanks a lot for reporting this change and your upstream contribution! Will have a look at it but seems quite trivial and the tests seem to cover it well :) Hope the tool is useful! If you have any other suggestions feel free to open issues and we'll try to get to including them at some point. |
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SMILES lookup using PubChem can currently never return a result. The SMILES retrieval was still looking at deprecated keywords
CanonicalandIsomeric. Those where superseded byConnectivityandAbsolute.Apart from that bugfix, I added CAS number lookup for PubChem, e.g.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.