SMILES 与 SELFIES 的转换代码

pip install selfies

import selfies as sf

# SMILES
benzene = "c1ccccc1"

# SMILES --> SELFIES translation
encoded_selfies = sf.encoder(benzene)
print("SELFIES的构成是：", encoded_selfies)

# SELFIES --> SMILES translation
decoded_smiles = sf.decoder(encoded_selfies)
print("SMILES的构成是：", decoded_smiles)

https://aspuru.substack.com/p/molecular-graph-representations-and