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Add universal identifier #5
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I added more extensive testing (#9 ) of the new OpenEye unique protomer and found that there are some tautomers and mesomers it does not capture. In addition, you need the OpenEye license to use this so I was wondering if we can use the InChI for this purpose. The structure of InChI:
If we use the chemical formula and the first sublayer of the connectivity, we should be able to capture more tautomers. It would be nice if we'd be able to use the first 14 characters of the InChI key, but that uses the entire connectivity layer for hashing so they differ for some tautomers. We might be able to use the new Mixture InhChI, however, the problem will be enumerating all tautomers a priori. |
Partially addressed by #9 |
Openeye now supports a universal identifier (canonical protomer). This will be added to the identifiers generated by cmiles so that all protomers of the same compound can be indexed with the same identifier.
https://www.eyesopen.com/news/openeye-toolkits-v2018.oct
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