compute-molecular-features
对已标准化化合物确定性计算受控二维描述符、Morgan/RDKit/MACCS 指纹和数据集质量画像。用于准备分子特征、生成指纹，或检查特征缺失、常数、异常和分布。
Pinned to revision b943185fae20, so it is the text this page describes rather than whatever the author pushed since.
Files
- skills/compute-molecular-features/SKILL.md
- skills/compute-molecular-features/agents/openai.yaml
- skills/compute-molecular-features/references/标准化Artifact消费合同.md
- skills/compute-molecular-features/references/输入输出与科学边界.md
- skills/compute-molecular-features/scripts/compute_features.py
- skills/compute-molecular-features/scripts/feature_dataset_contract.py
- skills/compute-molecular-features/scripts/feature_fingerprint_contract.py
- skills/compute-molecular-features/scripts/feature_output_contract.py
- skills/compute-molecular-features/scripts/feature_record_contract.py
- skills/compute-molecular-features/scripts/requirements.txt
- skills/compute-molecular-features/scripts/standardization_contract.py
- skills/compute-molecular-features/scripts/validate_output.py
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