differce between reinvent-memory and the latest Reinvent 3.0?

[xuzhang5788]

Thank you for your great repo. Could you please tell me the difference between your library and Reinvent3.0? Which one is better? Many thanks!

[tblaschke]

This repo contains the prototype implementation for the "Diversity Filter" in Reinvent (and the analysis code to check if they actually work used in the publication). Reinvent3.0 is the actively maintained "production" code basis, and should contain fewer bugs as actual python tests are implemented. If you "just" want to use Reinvent, you might find it easier to use Reinvent3.0, including the community notebooks. If you want to extend the Reinvent method, e.g., with your complete custom scoring function, you might find it easier to use this repo, as everything that you need to run and potentially extend is in one single repo. Reinvent3.0 split off the scoring functions and chemistry-related functions into separate packages currently only available on PyPi and not on Github.

[xuzhang5788]

Thank you for your reply. I don't fully understand what you said "Reinvent3.0 split off the scoring functions and chemistry-related functions into separate packages currently only available on PyPi and not on Github". How about this repo https://github.com/MolecularAI/Reinvent? many thanks