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petosa / mongo_qcdb

MongoDB backend for storing quantum chemical databases
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Provenance #1

Open dgasmith opened 7 years ago

dgasmith commented 7 years ago

I think the idea of having this as a separate field is probably a good one. Lets look at the current standard:

  "provenance": {
        "input": "c1ccccc1",
        "version": "0.7.4alpha0+21.gd658905.dirty",
        "routine": "moldesign.from_smiles",
        "creator": "MolecularDesignToolkit"
  }

We should cut the input field and add a doi and tag field. Thoughts are the tag field can be used from incomplete projects and then used to add a doi to all matching tags? All reactions and pages should have a providence field.

petosa commented 7 years ago

Added in 9c46631b36be2fe62bb8be75d763fc80de87a39b