/reactions-recommend-conditions

modify from askcos context recommendition

Primary LanguagePython

Reaction Condition Predict

  • Modify from ASKCOS repository

  • Extract and export tf model to onnx format

  • Adjust interpreter code, remove useless snippets

How to use

  1. git clone .. or download the code.

  2. pip install -r requirements.txt to install necessary packages including numpy, scipy, rdkit, onnxruntime.

  3. download onnx models from link

  4. unzip the file

  5. run python main.py to check results.