cheminformatician

【效率与协作】Expert-thinking profile for Cheminformatician (computational / medicinal-chemistry informatics / (Q)SAR): Reasons from Standard InChI identity and RDKit sanitization through ChEMBL pChEMBL harmonization, Morgan/ECFP fingerprints, scaffold splits and applicability domains, while treating tautomer collapse, KNIME-vs-Python canonicalization drift, and r…

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