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MinkaiXu / GeoDiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
MIT License
327 stars 71 forks source link

Using GeoDiff on mac #6

Closed danielm322 closed 1 year ago

danielm322 commented 2 years ago

Hello, great work and thanks for sharing the code. However, when I try to install the environment on a mac, it is not compatible, it seems to work only on linux. Is there any chance you could provide an environment for mac? Thanks!

MinkaiXu commented 2 years ago

Hi Daniel,

I think you can try manually installing the environment. For example:

conda create -n geodiff python=3.7.10
conda activate geodiff
conda install -c pytorch pytorch=1.8.1 torchvision torchaudio cudatoolkit=10.2
conda install -c rdkit rdkit==2020.09.1
conda install -c rusty1s -c conda-forge pytorch-geometric=1.7.2=py37_torch_1.8.0_cu102
conda install scikit-learn pandas decorator ipython networkx tqdm matplotlib
conda install -c conda-forge easydict pyyaml

For evaluation, the additional psikit package is needed:

conda install -c psi4 psi4
conda install -c conda-forge debtcollector
conda install -c iwatobipen psikit

I didn't try by myself but just looked through the most important packages (as well as their version) from the env.yml. So some packages maybe missed but you can just install by yourself from the python error import error report.

Ping me if there is any other issue :)