chem-docking-void

Goal

To perform molecular docking of a small-molecule ligand into a porous material structure (CIF format) using the VOID library. This skill aims to automatically generate a robust sampling of guest conformers using RDKit, optimize them, and then distribute them throughout the host framework using Voronoi-based cluster sampling and physics-informed collision filtering.

This will output:

• Ranked docked complexes saved individually as standard CIF files.
• A metadata summary (docking_results.json) capturing the generation parameters, associated RDKit conformer energies, and matched pose IDs.

Instructions

1. Identify Inputs

You will need:

• The SMILES string of your guest molecule.
• The CIF file path to your porous material (e.g. Zeolites, MOFs).

2. Basic Docking Run

A standard run accepts the chemical inputs and saves outputs to a designated folder.