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.
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 compchem-molpal-screening