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LPDI-EPFL / masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
Apache License 2.0
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Using atom.element instead of name[0] in output_pdb_as_xyzrn #77

Open JackMaguire opened 3 months ago

JackMaguire commented 3 months ago

Sorry if there's a reason name[0] was chosen on purpose, but it is unreliable for atoms such as "1H"