claude-scientific-skills/scientific-skills/rdkit/scripts/similarity_search.py at d4177ce3a5d26adcacee7e638628b1b0894b8412

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jiaodu1307 06ac0af626 refactor(rdkit): update fingerprint generation to use rdFingerprintGenerator API

- Replace direct calls to AllChem, Pairs, and Torsions with rdFingerprintGenerator in similarity_search.py
- Update example code in SKILL.md to reflect the new API usage
- Maintain existing functionality while adopting the modern fingerprint generation interface recommended by RDKit

2026-01-26 20:25:28 +08:00

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