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Reverse OPSIN? #207
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It seems that most of F/LOSS structure-to-IUPAC tools are based on neural nets nowadays. I did an extensive search of a rule-based solution, but was unable to find one. |
Yes, my understanding is that the reverse would require almost entirely different code. The only synergies I can immediately think of is that the dictionary of trivial names and fused ring numbering code would be potentially useful. See also #122 |
autonom (https://pubs.acs.org/doi/10.1021/ci00002a007) is / was free. but it is no longer supported. |
@dan2097 is correct, the ChemDoodle IUPAC naming algorithms are proprietary and are exposed through a Java API. The ChemDoodle Web Components has AJAX hooks into the Java API. @simonmb, if you need any help with IUPAC naming, and are ok with a commercial solution, iChemLabs is always happy to help. Please just let me know. |
Would it be difficult to reverse OPSIN? So to generate names from the structure like ChemAxon KNIME is able to?
I found the following: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00512-4
But it's a neural net, instead of a rule based system.
these repos might also be interesting as they are supposed to have code doing this already:
https://github.com/indjev99/IUPAC-Name-Generator
https://github.com/aeris-data/ChemDoodle
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