This tutorial uses NVIDA-hosted BioNeMo NIMs running on NVIDIA's computing infrastructure. In order to use them, user needs to generate API KEY from build.nvidia.com and then copy & paste it to Colab. After that, user can run the three tutorial Jupyter Notebooks one-by-one. Please follow the instructions below.
- Go to build.nvidia.com in your web browser.
- Click "Healthcare" in the left-hand menu (highlighted with an orange stroke below):
- Click "molmim" (highlighted with an orange stroke below):
- Click "Build with this NIM" in the top right corner (highlighted with an orange stroke below):
- In the pop-up window, enter your email address to receive free credits for using NVIDIA-hosted NIMs, then click "Next" (highlighted with orange strokes below):
- Follow the instructions to either log in or create a free NVIDIA Developer account.
- You might need to click on "Build with this NIM" again. In the pop-up window, under "Hosted API", click "Generate API Key" (highlighted with orange strokes below):
- Your API Key shows up, click the button next to it to copy it (highlighted with an orange stroke below):
- Click "Open in Colab" next to Step_1_Predict_target_protein_structure.ipynb in section 2. Run Jupyter Notebooks to open it in Colab.
- Click key button in the left-hand menu, turn on "Notebook access", put "API_KEY" under "Name", and paste the API Key under "Value" (highlighted with orange strokes below):
- Now you're ready to run the three Jupyter notebooks one-by-one.
- Note that the API Key might expire after 24 hours. If it no longer works, please repeat the above steps to generate a new API Key.
Step_1_Predict_target_protein_structure.ipynb
Step_2_MolMIM_controlled_generation.ipynb
Step_3_Predict_docking_poses.ipynb