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pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.
https://grodecoder.streamlit.app/
BSD 3-Clause "New" or "Revised" License
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Update `is_protein` to use `get_graph_fingerprint2()` #41

Closed pierrepo closed 2 months ago

pierrepo commented 2 months ago

Function is_protein could benefit from the new get_graph_fingerprint2() function:

nodes, _, atom_names_dict, _, _ = get_graph_fingerprint2(graph)
return (nodes > 3) and ("CA" in atom_names_dict)