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cgcnn-sample
cgcnn-sample
 
 
README.md
README.md
 
 
cgcnn-demo.ipynb
cgcnn-demo.ipynb
 
 
diffusion-demo.ipynb
diffusion-demo.ipynb
 
 
discovery-demo.ipynb
discovery-demo.ipynb
 
 
explore-molecular-generative-models-latent-spaces.ipynb
explore-molecular-generative-models-latent-spaces.ipynb
 
 
explore-pgt.ipynb
explore-pgt.ipynb
 
 
gt4sd-and-rxn-demo.ipynb
gt4sd-and-rxn-demo.ipynb
 
 
gt4sd-molgx-example.ipynb
gt4sd-molgx-example.ipynb
 
 
isgc2022-demo.ipynb
isgc2022-demo.ipynb
 
 
molformer-demo.ipynb
molformer-demo.ipynb
 
 
regression-transformer-demo.ipynb
regression-transformer-demo.ipynb
 
 
requirements.txt
requirements.txt
 
 
visum-2022-handson-generative-models.ipynb
visum-2022-handson-generative-models.ipynb
 
 

README.md

GT4SD notebooks

requirements

Install requirements:

pip install -r requirements.txt

NOTE: As of now (:eyes: on issue for changes), some dependencies require installation from GitHub, so make sure they are installed, in case they are not simply run:

pip install -r ../vcs_requirements.txt

Create a dedicated kernel:

python -m ipykernel install --name gt4sd

Good to go 🚀