Morgan Thomas

Hi, is it possible to share the objective for the goal directed generation. For example, how exactly the score was calculated for the different objectives. Specifically the last one (factor...

> I assume you're mostly asking about our scaffold-based tasks, as the other ones are defined in Guacamol. Here are the building blocks for defining our tasks: > > In...

I noticed this as well, so I looked into it and found that there were some [bug fixes](https://github.com/mims-harvard/TDC/pull/171) in TDC after the benchmark was published that affected the following oracles:...

Good to know thanks. I've assessed REINVENT before [here](https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00516-0) and [here](https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00646-z) (Fig 3e-g) and I would never recommend using sigma=500, I didn't even think to test a value this high...

I got this error and fixed it by using downloading mgltools 1.5.6 instead of the latest version 1.5.7 which for some reason didn't seem to have the Utilities scripts Autogrow...