Composable, tunable cheminformatics workflows: prepare ligands, cluster, virtual screens, and more.
Build cheminformatics pipelines with composable blocks. Tune end-to-end with Bayesian Optimization. Or ask an LLM agent to do it. The four fingerprint parameters above are searched automatically — every block exposes its mutable parameters to the optimizer. "How many of the molecules in library.csv pass Lipinski's rules?" "I need to build a ligand-based virtual screening workflow. I'm not sure if…
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Build cheminformatics pipelines with composable blocks. Tune end-to-end with Bayesian Optimization. Or ask an LLM agent to do it. The four fingerprint parameters above are searched automatically — every block exposes its mutable parameters to the optimizer. "How many of the molecules in library.csv pass Lipinski's rules?" "I need to build a ligand-based virtual screening workflow. I'm not sure if 2D or 3D is better. Can you optimize two workflows?" "Dock the molecules in hits.csv against…
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