Skip to content

Latest commit

 

History

History
25 lines (21 loc) · 1.4 KB

File metadata and controls

25 lines (21 loc) · 1.4 KB

Integration Notes (Notebook → Modules)

  • DB queries live in src/poppy/io/db.py and are configured in configs/ontology.yaml.
  • CSV loaders live in src/poppy/io/csvs.py and are configured in configs/ontology.yaml.
  • rdflib enrichment functions live in src/poppy/ontology/enrich.py.
  • The orchestrated build is src/poppy/ontology/pipeline.py with CLI in scripts/build_ontology.py.

CSV/SQL Mappings

  • CMAUP:

    • CMAUPv2.0_download_Plant_Ingredient_Associations_allIngredients.txt → rename Plant_IDplant_id, Ingredient_IDcompound_id
    • CMAUPv2.0_download_Plants.txt → rename Plant_IDplant_id, Scientific_Namescientific_name
    • CMAUPv2.0_download_Ingredient_Target_Associations_ActivityValues_References.txtIngredient_IDcompound_id, Target_IDgene_id
  • NPASS: NPASSv1.0_download_naturalProducts_targetInfo.txtNP_IDcompound_id, Targetgene_id

  • ChEMBL mechanisms: ChEMBL_drug_mechanisms.csvmolecule_chembl_idcompound_id, target_chembl_idgene_id

  • COCONUT (SQL examples):

    • SELECT id AS plant_id, name AS scientific_name FROM coconut.organisms;
    • A compound join across coconut.properties, coconut.entries, coconut.structures, coconut.organism_map

Run

python -m venv .venv && source .venv/bin/activate
pip install -e ".[dev]"
python scripts/build_ontology.py --config configs/ontology.yaml