Modify Aizynthfinder for end-users

• remove training module

• remove other algorithms other than mcts

• fix tying error and refactor context module, etc.

• add script for load stock data to database to reduce memory usage.

How to use this package

• python >= 3.10

• download trained model from original code base

  • uspto_filter_model.onnx // model for filter policy
  • uspto_model.onnx // model for tree generator
  • uspto_templates.csv.gz // templates data
  • zinc_stock.hdf5 // stock data

• install packages

  • numpy, pandas, matplotlib, rdkit, networkx

• run usage.py to check results.

TODO

• rewrite training module with pytorch
• modify AI models