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| 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](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. | |