CMXFlow

Composable cheminformatics pipelines for ligand preparation, clustering, virtual screening, and Bayesian optimization.

CMXFlow provides a library of composable building blocks for constructing cheminformatics workflows, covering molecular sourcing, transformation, filtering, clustering, scoring, and docking. Pipelines are tunable end-to-end using Bayesian optimization via Optuna and support parallel execution for computationally intensive tasks like conformer generation.