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
更新日 1/7/2026
スター
1
フォーク
0
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.
インストール
$ install --globalskills.sh
使い方
インストール後、ターミナルで以下のコマンドを実行してこのスキルを使用できます：
skills use mol-ml