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Improved PubChem Fingerprinter through comparission to the CACTVS_SUB…
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…STRUCTURE_KEYS field in PubChem SDfiles.

- Add an option to use the more correct "ESSSR" ring set - now we have this option
- Count implicit hydrogens, SMARTS patterns are already implicit/explicit ambivalent
- Use integers for atomic number count lookups
- Tweak the "isSaturated" definition based on checked examples
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@johnmay @egonw
johnmay authored and egonw committed Apr 27, 2023
1 parent 0fee0d4 commit 82d8098
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