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dan2097 / opsin

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
https://opsin.ch.cam.ac.uk
MIT License
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New version of Opsin (2.8.0) is not creating correct Mol file / giving error for the compounds with isotopes #244

Open Ramuenishetty opened 9 months ago

Ramuenishetty commented 9 months ago

New version of Opsin (2.8.0) is not creating correct Mol file / giving error for the compounds with isotopes Examples: i) lysergic acid diethylamide-d3 - error found for this compound ii) sodium (35S)-methanesulfonate – not containing isotope S35 in its structure generated by Mol file. S35 isotope should be present in its structure.

Screenshot 2024-02-19 112804
dan2097 commented 9 months ago

OPSIN definitely does support your second example: https://opsin.ch.cam.ac.uk/#sodium%20(35S)-methanesulfonate As OPSIN doesn't output Mol files, how is OPSIN's output being converted to Mol? I think this may also be the answer to https://github.com/dan2097/opsin/issues/243

lysergic acid diethylamide-d3 appears to be rivial name; the name doesn't specify which hydrogens are deuterium, but in various catalogues this name appears to refer specifically to the molecule where the methyl group is deuterated.