From 5c0379ccd851739f3e3d2f9776a8a44f8028ffab Mon Sep 17 00:00:00 2001 From: Augustin Zidek Date: Thu, 16 Jan 2025 19:04:20 +0000 Subject: [PATCH] Do not test ref_pos which depends on a specific RDKit version PiperOrigin-RevId: 716300884 --- {src/alphafold3/.github => .github}/workflows/ci.yaml | 0 run_alphafold_data_test.py | 1 + src/alphafold3/test_data/featurised_example.json | 1 - 3 files changed, 1 insertion(+), 1 deletion(-) rename {src/alphafold3/.github => .github}/workflows/ci.yaml (100%) diff --git a/src/alphafold3/.github/workflows/ci.yaml b/.github/workflows/ci.yaml similarity index 100% rename from src/alphafold3/.github/workflows/ci.yaml rename to .github/workflows/ci.yaml diff --git a/run_alphafold_data_test.py b/run_alphafold_data_test.py index 8a3ef1a..ab80995 100644 --- a/run_alphafold_data_test.py +++ b/run_alphafold_data_test.py @@ -209,6 +209,7 @@ def test_featurisation(self): ccd=chemical_components.cached_ccd(), buckets=None, ) + del featurised_example[0]['ref_pos'] # Depends on specific RDKit version. with _output('featurised_example.pkl') as (_, output): output.write(pickle.dumps(featurised_example)) diff --git a/src/alphafold3/test_data/featurised_example.json b/src/alphafold3/test_data/featurised_example.json index 4eb1de0..257fa69 100644 --- a/src/alphafold3/test_data/featurised_example.json +++ b/src/alphafold3/test_data/featurised_example.json @@ -32,7 +32,6 @@ "ref_charge": "27898ee238963105942db19f27a980c1fe4f7aeb396c1e5ea4e82da3876deef4", "ref_element": "cc437747adeea094daf8a0e551be02f406c7e7d9b0a9328a84a59d907c5492b5", "ref_mask": "1e388e40167a4d31291903d74c98544868d0dc574706cdfd259ddd65f56d2993", - "ref_pos": "434668a12a296ae06f903e4df3537ea65cb4d942c3ba8c92b30d13d4c192a291", "ref_space_uid": "97afd7d9d3ba835731457ef090ba4939d707bb2a270d48fde56369bde8e58e9f", "residue_center_index": "dfef3704f73a7ee9a3be86b74e25ecd43e056c76574bc9bb65b6b446eeed87a7", "residue_index": "6bf4ea803d0fcd31446e07f6ba9e012f794ced1fe5ad60b7181f66bb92601638",