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
Actualizado 1/7/2026
Estrellas
1
Forks
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.
Instalación
$ install --globalskills.sh
Uso
Después de instalarlo, puedes usar este skill ejecutando el siguiente comando en tu terminal:
skills use mol-ml