Querying molecules doesn't work using API

Materials Project
1

From the website, this doesn’t work:

curl -X 'GET' \
  'https://api.materialsproject.org/molecules/core/?molecule_ids=mol-45827&_limit=100&deprecated=false&_per_page=100&_skip=0&_all_fields=false' \
  -H 'accept: application/json' \
  -H 'X-API-KEY: XXX'

Response:

{"data":[],"meta":{"api_version":"0.51.24","time_stamp":"2023-08-12T10:00:46.802062","total_doc":0,"max_limit":1000,"default_fields":["molecule_id","formula_alphabetical","last_updated"]}}

This works (same API key):

curl -X 'GET' \
  'https://api.materialsproject.org/materials/core/?material_ids=mp-777129&deprecated=false&_per_page=100&_skip=0&_limit=100&_all_fields=false' \
  -H 'accept: application/json' \
  -H 'X-API-KEY: XXX'
2

@sasha, we have just updated the molecules API with new data. You should change your endpoint to /molecules/jcesr to get the legacy data.

Instead of direct requests, you can also use the MPRester client:

from mp_api.client import MPRester

with MPRester("your_api_key") as mpr:
    docs = mpr.molecules.jcesr.search()

Although, it looks like it needs an update to work with the queries on molecule_ids.

– Jason

3

Thanks Jason, yes molecules_ids doesn’t work:

  'https://api.materialsproject.org/molecules/jcesr/?molecule_ids=mol-45827&_limit=100&deprecated=false&_per_page=100&_skip=0&_all_fields=false' \
  -H 'accept: application/json' \
  -H 'X-API-KEY: XXX'

{"detail":"Request contains query parameters which cannot be used: molecule_ids, deprecated"}