Improved PubChem Fingerprinter through comparission to the CACTVS_SUB… #973
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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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SonarCloud Quality Gate failed.
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Not going to fix those code smells - mostly IAtom.C instead of IElement.C but that is cleaner IMO |
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…STRUCTURE_KEYS field in PubChem SDfiles.
Fixes #970 - larger scale testing could find more differences to address.