3d-reactions

Repo for my master's thesis.

Clone the current repo

1. git clone https://github.com/avishvj/3d-reactions
2. cd 3d-reactions

Install and activate the conda environment:

1. conda env create -f 3d-rdkit.yml
2. conda activate 3d-rdkit

To be completed later. Include:

• Versions for: Python, Conda, PyT + PyTG, Windows
• Data included, but mention data processing
• Install .yml file
• Stuff to compare to existing models
• Notebooks: mention creating ipython kernels corresponding to .yml
• Describe how logger works and how results get saved

Model, comparison. Stability tests on others, rep learning, integrated UQ.