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cvignac / MiDi

MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation

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pyg incompatible with rdkit version 2023

nichrun opened this issue · comments

commented

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.

commented

Thank you for the suggestion, I have updated the requirements with precise package versions. Please tell me if you still experience issues.