This is a simple app intended to showcase 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.
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
This is a simple app intended to showcase 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.
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
