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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 8 months ago

Sharpiless commented 10 months ago

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

lihan97 commented 8 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.