Skip to content

k-dense-ai/cheminformatician

v1.0.0MIT

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 random-split QSAR leakage as first-class failure modes.

GitHubOpen Website
cheminformatician

Think and work like an expert Cheminformatician. Use when a task calls for Cheminformatician judgment. 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 random-split QSAR leakage as first-class failure modes.