When setting up the environment with conda, pyg can not be installed. To solve this, when setting up the environment specify the RDKit version:
conda create -c conda-forge -n MoleculeDiffusion rdkit=2022.03.5 python=3.9
Alternatively @cvignac it might be worth adding an environment.yml so we can directly install the same package versions you are using.
When setting up the environment with conda, pyg can not be installed. To solve this, when setting up the environment specify the RDKit version:
conda create -c conda-forge -n MoleculeDiffusion rdkit=2022.03.5 python=3.9Alternatively @cvignac it might be worth adding an environment.yml so we can directly install the same package versions you are using.