cmxflow

Using cmxflow, design a standardized preprocessing workflow for a batch of candidate compounds, including structure cleaning, deduplication, format conversion, and basic property checks. Explain the input and output of each step.

A runnable compound library preparation workflow with key steps, suggested parameters, and outputs for each stage.

Use cmxflow to plan a molecular similarity clustering workflow for a given compound set, including fingerprint generation, similarity calculation, and clustering, and explain how to select representative molecules.

A clustering analysis workflow with recommended methods, parameters, and an approach for selecting representative molecules.

Build a workflow with cmxflow from ligand preparation to molecular docking and result summarization. Describe required input files, major parameters, and final output formats.

A complete molecular docking workflow description covering input requirements, execution steps, and result summarization.