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
Updated 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.
Installation
$ install --globalskills.sh
Usage
Once installed, you can use this skill by running the following command in your terminal:
skills use mol-ml