GitHub - Oloren-AI/olorenchemengine: OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

This abstraction system is provided free of charge by Oloren AI in the internals. In a fresh Python 3.8 environment, you can install the package with the following command: Feel free to check out install.sh to see what is happening under the hood. This will work fine in both a conda environment and a pip environment. The reason why a fresh environment is preferred is because PyTorch Geometric/ PyTorch/ CUDA are very particular about versioning, which often are more muddled in existing environment. Alternatively, you can also run OCE from one of our docker images.