anniewesterlund

Hi, As you noticed, we have removed support for regression in the newer Chemformer version. However, you can have a look at this old release: https://github.com/MolecularAI/Chemformer/releases/tag/1.0 It may contain the...

The reason is likely because there is an equal sign in you model_path. Instead of writing `model_path=models/mask/step=1000000.ckpt`, you can try `'model_path=models/mask/step\=1000000.ckpt'`

Hi! The link to the weights trained in the first Chemformer paper is found in the first paragraph in the README file: "The public models and datasets available [here](https://az.box.com/s/7eci3nd9vy0xplqniitpk02rbg9q2zcq).". The...

Closing due to inactivity

Hello, This might be helpful for your issue: https://stackoverflow.com/questions/73876790/poetry-configuration-is-invalid-additional-properties-are-not-allowed-group

Hi, Thank you! For a running Chemformer in an environment with newer python and pytorch versions, we refer to this repo: https://github.com/MolecularAI/aizynthmodels which is a collection of our public synthesis...