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ChemRxiv | Paper

Install

To run DeepStruc you will need some packages, which are dependent on your computer specifications. This includes PyTorch and PyTorch-Geometric, make sure that the versions match and PyTorch-Geometric is version 1.7.2. All other packages can be install through the requirement file. First go to your desired conda environment.

conda activate <env_name>

Or create one and activate it afterwards.

conda create --name env_name python=3.7

Now install the required packages through the requirement files. Install DiffPy-CMI (see how to HERE) if you want to be able to use the gen_data script.

pip install -r requirements.txt