| --- |
| title: DiffDock Web |
| emoji: 📊 |
| colorFrom: yellow |
| colorTo: indigo |
| sdk: docker |
| port: 7860 |
| app_file: main.py |
| pinned: false |
| --- |
| |
|
|
| ## How to use this space |
|
|
| This is a simple app intended to showcase [DiffDock](https://github.com/gcorso/DiffDock). |
| 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/gcorso/DiffDock). |
|
|
| * 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. |
|
|
| ---------- |
|
|
| Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference |
|
|
