computational-chemistryresearch
mol-ml
Machine learning workflows for molecular data. Use when building ML models with molecules, splitting datasets, selecting fingerprints for ML, avoiding data leakage, or doing scaffold-based train/test splits. Covers common pitfalls in molecular ML.
maintainer
mcox3406
更新於 1/7/2026
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quick start
Installation and usage
Machine learning workflows for molecular data. Use when building ML models with molecules, splitting datasets, selecting fingerprints for ML, avoiding data leakage, or doing scaffold-based train/test splits. Covers common pitfalls in molecular ML.
安裝
$ install --globalskills.sh
使用
安裝後，您可以通過在終端運行以下命令來使用此技能：
skills use mol-ml