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lihan97 / KPGT

codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
Apache License 2.0
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Extract features from ".cif" file. #3

Closed Sharpiless closed 9 months ago

Sharpiless commented 11 months ago

Great work! Are there scripts to extract features from ".cif" files?

lihan97 commented 10 months ago

Apologies for the delayed response.

You can first use openbabel to transform the molecules in .cif format to smiles (please refer to https://manpages.ubuntu.com/manpages/focal/man1/babel.1.html#file%20formats) and then use the provided code to extract molecular representations.