Retrosynthesis

Works backward from a target molecule (the desired final product) to identify simpler, commercially available starting materials and the synthetic reactions needed to reach the target. This plugin is powered by an integration with AiZynthFinder, an open-source tool for retrosynthetic planning.

To use, click or sketch a molecule, and expand the "Retrosynthesis" context panel on the right:

Hover over the graph and click plus icon to add the tree to the workspace.

You can add custom models, stocks and configurations to use them for paths generation. To do that:

• create a folder with your custom configuration name under AppData/Rerosynthesis/configs and place your custom files there. Minimum required files are:

  • expansion model
  • file with templates
  • stock file
  • config.yml with paths to your files (and other parameters if required). Paths to files should be recorded as follows: /app/configs/<your_custom_config_name>/<file_name>. Proper paths naming is very important!!! Below is the example of config.yml contents:

expansion: full: - /app/configs/my_config/my_expansion_model.onnx - /app/configs/my_config/my_templates.csv.gz stock: my_stock: /app/configs/my_config/my_stock.hdf5

• click settings icon and choose your custom configuration as current