compchem-molpal-screening
Aquatic ecotoxicant screening via molpal Bayesian optimization loop. Model fills compound names, SMILES strings, LC50 values, target organisms, and detailed mechanisms of toxicity for seed compounds in a virtual screening pipeline. Use when testing ISC on computational ecotoxicology / active learning domain. Keywords: molpal, RDKit, SMILES, Bayesian optimization, LC50, aquatic toxicity, Daphnia magna, organophosphate, Parathion, EPA Category I, ecotoxicology.
Installation and usage
Aquatic ecotoxicant screening via molpal Bayesian optimization loop. Model fills compound names, SMILES strings, LC50 values, target organisms, and detailed mechanisms of toxicity for seed compounds in a virtual screening pipeline. Use when testing ISC on computational ecotoxicology / active learning domain. Keywords: molpal, RDKit, SMILES, Bayesian optimization, LC50, aquatic toxicity, Daphnia magna, organophosphate, Parathion, EPA Category I, ecotoxicology.
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use compchem-molpal-screening