/chemgrapher-self-rich-labeling

Primary LanguageJupyter Notebook

Self-labeling of Fully Mediating Representations by Graph Alignment (ref)

Prerequisites

  • PyTorch
  • RDkit
  • ChemGrapher(ref)

Installation of ChemGrapher

After cloning this repo you can install our implementation of ChemGrapher in your preferred conda environment using

pip install -e .

How to use this repo?

The available notebook should guide you through the process: Notebook