ChemPlot 🔬 : Chemical Space Visualization

[dajtmullaj]

We deployed ChemPlot on Streamlit cloud:

• ChemPlot WebApp
• GitHub WebApp

ChemPlot is a Python library for chemical space visualization! The web app we deployed allows users to use the library and interact with its features in an intuitive way. ChemPlot takes a molecular dataset with, possibly, a target property and creates a 2D visualization of the chemical space where the distance between 2 points is to be interpreted as “how similar” such molecules are. In the main screen of the application you can upload your own dataset or test ChemPlot’s features through a given sample dataset. Using the side panel you can indicate, as an example, which algorithm ChemPlot should use to generate the visualization.
For a complete background on ChemPlot refer to our Paper.
You can also consult the Official ChemPlot Repository for the Python library and its Manual.

[altanner]

Thanks for posting this! We are developing a platform for geochemical analysis, so it is great to see what others are building

[Jonathan_Bvunzawabay]

Thank you for the post, Is it possible to visualize the chemical space of two or more datasets using ChemPlots