I tried using this last year or the year before. Ended up using DeepChem instead https://github.com/deepchem/deepchem.

That said, I’ve found RDKit to be the singularly most useful toolkit in this area.

Neat, thanks for these links. What kind of stuff have you been doing with it?

(Asking because I have a kid who's hardcore on the chem side and wants to get sharper on the comp side).

> Democratizing Deep-Learning for Drug Discovery

I have this pet peeve about startup culture coining awkward words to describe concepts that already have words (like "impactful"). This language is then of course cargo-culted and never considered.

But sometimes the coined words aren't just superfluous, they're completely wrong. Every person that writes "democratizing" actually means liberalizing because what they're actually doing is commdifying some skill/product/process. As far as I know, none of the current users of the word "democratizing" is increasing voting rights or representation to anything. Case in point - using this software will not magically grant me access to the Academy of Sciences or a university faculty board or anything like that. It might help me produce some research more easily and then with that research in hand I'm admitted access but that's not the same thing.

Why am I ranting about this? If you cargo cult language, most people won't notice, but you'll still be in a cult. And cults aren't fun for people inside or outside. Just my 2c.

For what its worth, Merriam Webster traces the first use of “democratize”, in the sense of increasing availability, to 1798

de·moc·ra·tize

/dəˈmäkrəˌtīz/

verb

introduce a democratic system or democratic principles to.

>"public institutions need to be democratized"

but ever since arab spring, when twitter was the closest any app has ever been to that meaning, every app has been democratizing something.

I'll say it again: whether you were aware of the arab spring or not, whether you were aware of the uptick in this misuse of the word or not, whether you are aware that you are part of a cult or not, you still are part of the cult.

Would you recommend RDkit for use with pyodide? I.e. vscode.dev (w/ the Jupyter and pyodide extensions) and JupyterLite run in a browser tab, which is slower but maybe ideal for students and instructors without time to get mambaforge installed for everyone first

What a fascinating subject! I'll definitelly check this out in the following weeks.

Tequila wraps Psi4, Madness, and/or PySCF for Quantum Chemistry with Expectation Values: https://github.com/tequilahub/tequila#quantumchemistry

This is so cool. I’m gonna look at how I can contribute!