/rxnvisualizer

An interface for visualizing reaction trees

Primary LanguageHTML

rxnvisualizer

  1. Requirements
  • Linux or MacOS
  • RDKit
  • Jupyter
  1. Usage
  • activate rdkit environment by typing: conda activate my-rdkit-env
  • run web-based interactive computing platform by typing: jupyter notebook
  • locate Interface.ipynb and click on it
  • go to "cell" and select "Run all"
  • click on a result file, e.g. qed1.txt and a list of reaction tree routes appears
  • select one and display it