Hi everyone, I just want to share with you a project I have started to do Comp Chem+ML related tasks with Streamlit. The first is visualizing molecules. I did a very simple (static) app with 3Dmol.js, but I want to make it bi-directional.
Here is the github repo:
Other things that I’m considering here are:
- make an interface for Molecular docking (Virtual Screening) software like Autodock Vina (https://towardsdatascience.com/identifying-protein-ligand-interactions-with-colab-2cfd26ed469a)
-Interfacing with ML code for molecular property prediction.
Any comments are welcome.
J. M. Nápoles