README.md

---
title: DiffDock-Pocket Web
emoji: 🚀
colorFrom: pink
colorTo: indigo
sdk: docker
port: 7860
app_file: main.py
pinned: false
---

Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference

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## How to use this space

This is a simple app intended to showcase [DiffDock-Pocket](https://github.com/plainerman/DiffDock-Pocket).
One can upload a protein and ligand, and calculate the predicted structure. The results are visualized in 3D and can be downloaded.

* This app is designed to take 1 protein (in PDB format) and 1 ligand (in SDF format) at a time. For bulk inference, use the [command line interface](https://github.com/plainerman/DiffDock-Pocket/blob/main/README.md#running-diffdock-pocket-on-custom-complexes).

* Our demonstration space uses a CPU, so it may take a few minutes to run. For faster results, use a GPU. 
One can duplicate this space (at their own expense) by selecting "⋮" -> "Duplicate this space" in the top right corner, and then selecting a GPU in the "Settings" tab.