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.
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use compchem-molpal-screening