Using REINVENT in Collab

[bishalbudha]

I don't have access to any good computational facilities yet; until now, I’ve been using Google Colab for everything. How feasible and standard would it be to run REINVENT on Colab by setting up a Conda environment there? Could this cause any issues? Has anyone done something similar before? If anyone has a notebook or experience with this, please share and help.

Also, for the next part: without using Optuna, can we use our own pre-trained QSAR model (saved as a .pkl file) for reinforcement learning in REINVENT?

[halx]

Hi,

Many thanks for your interest in REINVENT and welcome to the community!

Ultimately, REINVENT is a command line and you need to have a Python interpretor ar your disposal. A notebook is just a web client to a web server running one or more Python interpretors. I do not know about Colab by I guess it is a similar technology. We have some example notebooks in the repository.

You can use any external model you wish to use but will have to write a bit of code of your own.

I am currently on holidays and won't be available much until the beginning of July.

Hope that helps,
Hannes.

[bishalbudha]

Thank you for information.