molclaw-equiscore-docking

To rank candidate molecules, provide a list of SMILES and a target PDB. The workflow extracts receptor chains, fixes structures, converts SMILES to docked poses, and runs EquiScore screening to return top-ranked molecules.

Yes, you can use precomputed docking SDF files for virtual screening. The workflow accepts SDF inputs directly to perform EquiScore pocket extraction and molecular ranking without requiring SMILES to pose conversion.

No, you do not need to manually fix PDB structures. The workflow handles receptor preparation by optionally extracting chains and applying PDBFixer to ensure robust docking inputs prior to EquiScore screening.

Automating hit prioritization requires mapping ligand identifiers to SMILES, generating docked poses, and running batch EquiScore screening. This workflow enforces explicit download verification of all output structure files for reproducibility.

Yes, EquiScore screening requires receptor chain extraction. The workflow retrieves or accepts a PDB, extracts the necessary chains, and fixes the structure before proceeding to pose generation and scoring.