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数据与复现
PU
PubChem
维护者 K-Dense Inc. · 最近更新 2026年4月1日
PubChem is the world's largest freely available chemical database with 110M+ compounds and 270M+ bioactivities. Query chemical structures by name, CID, or SMILES, retrieve molecular properties, perform similarity and substructure searches, access bioactivity data using PUG-REST API and PubChemPy.
原始来源
K-Dense-AI/claude-scientific-skills
https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/pubchem-database
- 维护者
- K-Dense Inc.
- 许可
- Unknown
- 最近更新
- 2026年4月1日
技能摘要
来自 SKILL.md 的关键信息
适用场景
- Use PubChem ，用于 medicinal chemistry 、 drug-discovery work。
- Apply PubChem to compound，target，或 screening workflows。
- Searching ，用于 chemical compounds by name，structure (SMILES/InChI)，或 molecular formula。
- Retrieving molecular properties (MW，LogP，TPSA，hydrogen bonding descriptors)。
不适用场景
- Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。
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