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DiffDock-Pocket-Web / README.md
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silterra
Add UI inputs for pocket center x/y/z and flexible sidechains.
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metadata
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

How to use this space

This is a simple app intended to showcase 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.

  • 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.