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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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Improve molecular inventory export #45

Closed pierrepo closed 2 months ago

pierrepo commented 2 months ago

In the export_inventory() function:

res_names = " ".join(set(sorted(nx.get_node_attributes(graph, "residue_name").values())))

Get the full sequence of residues, not unique residues (with set())

In the final dictionary (final_dict variable), also add the checksum of the input file: 

final_dict = {"inventory": list_dict_molecule, 
              "resolution": resolution, 
              "date": str(datetime.datetime.today()), 
              "file_name": filename,
              "file_md5sum" : XXX
             }

Also, save the json file in the current directory (not in the directory of the input file) with the date and time in the name. For instance: grodecoder_2024-05-21_11-07-00.json

KarinDuong commented 2 months ago

@pierrepo What do you mean by "checksum of the input file" ?