https://github.com/bruceunx/aizynthfinder-deploy

modify original aizynthfinder code for end-user
https://github.com/bruceunx/aizynthfinder-deploy

aizynthfinder retrosynthesis retrosynthesis-reaction-pathway retrosynthetic-analysis

Last synced: 6 days ago
JSON representation

modify original aizynthfinder code for end-user

• Host: GitHub
• URL: https://github.com/bruceunx/aizynthfinder-deploy
• Owner: bruceunx
• License: mit
• Created: 2023-10-04T00:19:28.000Z (about 1 year ago)
• Default Branch: main
• Last Pushed: 2023-12-25T12:08:36.000Z (11 months ago)
• Last Synced: 2023-12-25T13:43:24.198Z (11 months ago)
• Topics: aizynthfinder, retrosynthesis, retrosynthesis-reaction-pathway, retrosynthetic-analysis
• Language: Python
• Homepage:
• Size: 38.1 KB
• Stars: 2
• Watchers: 1
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
## 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