Enable integration tests for all services (fixes #4)

[marcosfelt]

This PR addresses issue #4 by enabling integration tests for all services.

Changes

Test Infrastructure

• ✅ Restored MoleculeResolverPatched class that mocks _resilient_request to cache API responses
• ✅ Created responses.json file for storing cached test responses

Services with Tests Enabled

• ✅ OPSIN
• ✅ OPSIN batchmode
• ✅ PubChem
• ✅ CompTox
• ✅ CTS
• ✅ CAS Registry
• ✅ CIR (this was the missing one from the issue!)
• ✅ NIST

Services Kept Commented

• ⏸️ Chemeo (requires API key)
• ⏸️ ChEBI (benchmark data lacks chebi_id field)

Fixes

• Fixed method name from get_molecule_from_CAS_registryx to get_molecule_from_CAS_registry
• Fixed test_opsin_batchmode to properly access r[0].SMILES instead of r.SMILES

Testing

Tests will run automatically in GitHub Actions CI pipeline. The tests use cached responses to avoid hitting external APIs during CI runs.

Closes #4

[marcosfelt]

@simonmb A quick attempt using claude code

[simonmb]

@marcosfelt, thanks for this! For ChEBI, do we actually need the IDs? We could also search by name like with the others? Or am I missing something?

[marcosfelt]

@simonmb I'm guessing you're right. I haven't looked at CHEBI in over two years.

On another note, these tests take a long time (30 minutes) - should we only run them on a schedule?

[simonmb]

Yeah, I saw they took this long. But why though? We have about 100 entries, or am I wrong? Using the online version actually getting the results from the services should be faster than what it's taking now by getting the results from a mock. I suspect something is off. Did you run this locally?

[simonmb]

We definitely need to add a call to search ethanol on every service online as well. I just noticed by chance that the CAS registry introduced an obligatory api key to their requests. Will work on that later. But having a test on online accessibility for one pretty well known component makes sense.

[simonmb]

I just realized 2 services weren't working. (I just fixed them) So we should add online searches to the tests, There were a lot of changes in the past 6 months on the services side...