Here we share the notebooks for the workshop on molecule generation used for the courses:
- Introduction to AI in Pharmacy - PHA-6935, offered in Fall 2023.
- Drug Design II - PHA 6467, offered in Spring 2024
Students must login via OnDemand, but directing the browser to https://ood.rc.ufl.edu/, and logging in. Once in the main page, choose to start a Jupyter Notebbok.
A new page will open. In this one, adjust the requirements before starting the process:
- Additional Jupyter Arguments: enter
--notebook-dir=/blue/pha6467/<userid>, substituting<userid>by your GatorLink ID. - Number of CPU cores requested per MPI task: enter
4 - Maximum memory requested for this job in Gigabytes: enter
24 - Time Requested for this job in hours: enter
2(You can request for more hours if you need.) - Cluster partition: enter
gpu - Generic Resource Request enter
gpu:a100:1
After setting all these, click "launch". In the new window, click "Connect to Jupyter". This will open Jupyter Lab.
- On the left side, click the Git symbol
- Click "Clone a repository"
- on the pop-up, click "Download the repository", then enter the address: "https://github.com/gmseabra/IntroAIPharma.git"
- Click OK It will download the repository, and you should see "IntroAIPharma" on the left side bar.
After you clone the repository, you should see the "IntroAIPharma" folder in the navigation pane on the left. (If you don't see it, make sure the navigation pane is active by clickin in the folder image in the top left).
Navigate to IntroAIPharma --> Workshop then double click to open the notebook.
Have fun.