ONNX model weights for chython atom-to-atom mapping
Project description
chython-rxnmap
ONNX model weights for chython atom-to-atom mapping.
Semisupervised model trained on USPTO and Pistachio datasets.
Publication (Preprint) with details.
Installation
pip install chython-rxnmap
Usage
This package is a plugin for chython. Install it alongside chython to enable attention-based atom-to-atom mapping:
pip install chython[mapping]
Then use mapping as usual:
from chython import smiles
r = smiles('OC(=O)C(=C)C=C.C=CC#N>>OC(=O)C1=CCCC(C1)C#N')
r.attention_mapping()
print(format(r, 'm'))
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