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.