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This is Luca Cappelletti's DBGI daily open-notebook.

Today is 2023.07.25

Todo today

  • Call with Pierre-Marie Allard to discuss the ENPKG Workflow
    • Write a command that runs for the test data made available on Zenodo that can be later adapted to be a test suite.
    • Clarify what are the functionalities requested from the following dependencies:
      • opentree - One of several options to map a species to a taxon id
      • pandas json_normalize - Just an ease of life function.
      • sqlite3 - Used to look up on Chembl APIs, and we store the data in a sqlite3 database. It is just a local cache of the data.
      • rdkit - To be cleared up afterwards.
      • chembl_webresource_client - Web APIs to request stuff such as bioactivity of compounds from the ChEMBL database.
      • what is npscorer? - Natural product likelyness scorer, a tool to score natural products. Not necessarily known what is being used for in the pipeline.
      • matchms -
      • canopus - Link from spectra to chemical class.
      • Why is NetworkX being used for connected components?
    • Start to define a reasonable time line for pipeline refactoring
      • Planned for module 2nd (on the 7th afternoon) and 3rd (on 10th)
    • Plan for the next visit in Fribourg
      • From 28 to 31 of August

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