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Molecule metadata (e.g. option block in SDFile) behavior in the next version #110

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mojaie opened this issue Jul 1, 2024 · 0 comments

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@mojaie
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mojaie commented Jul 1, 2024

  • metadata function would be deprecated (too general and easy to conflict with other packages).
  • get_prop(mol::MolGraph, key::String) returns the value of the metadata field.
  • set_prop! should work similarly.
  • Still get_prop(mol::MolGraph, key::Symbol) returns other graph properties (e.g. stereochem) but in many cases these should be automatically generated and should not be modified.
  • Molecules built from SMILES should be able to have manually curated metadata fields.
  • convenient metadata setter/getters (e.g. mol["compound_id"] = "ABC00001")
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