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Transfer bond order information from reference SMILES to predicted molecule structure if the prediction model does not take into account bonds

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AuroVarat/MolReBond

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MolReBond

Transfer bond order information from reference SMILES to predicted molecule structure if the prediction model does not take into account bonds.

The main code is in the transfer_bond.py file. The test.ipynb file shows how to implement the code.

I have used predictions from Boltz-1 in this case.

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Transfer bond order information from reference SMILES to predicted molecule structure if the prediction model does not take into account bonds

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