Sciencemadness Discussion Board

Predictive modeling for electrophilic substitutions

tyro - 10-7-2023 at 17:23

I came across a neat bit of software recently and didn't find any posts about it here. Apologies if this has been previously discussed.


It claims to provide predictive modeling for regioselectivity in electrophilic substitution of heterocyclic systems. Only input required is the SMILES formula for the target compound.

Here are some links:
- Paper detailing how it works under the hood
- Source code on GitHub
- Website where predictions can be run remotely

I totally spaced, the links above are for an older version of this code.

HERE are the more recent ones:
- Paper
- Code

I didn't see a site to run remote jobs using the new code.

[Edited on 11-7-2023 by tyro]

[Edited on 11-7-2023 by tyro]