diffdock json works (#39)

labdao · Jan 28, 2023 · d95ccda · d95ccda
1 parent 7515684
commit d95ccda
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Showing 2 changed files with 4 additions and 3 deletions.
diff --git a/tests/test_client.py b/tests/test_client.py
@@ -1,7 +1,7 @@
 import json
 import unittest
 
-from client import generate_diffdock_instructions
+from ganglia.client import generate_diffdock_instructions
 
 
 class TestClient(unittest.TestCase):
@@ -19,7 +19,8 @@ def test_format_args(self):
                     '&& HOME=esm/model_weights python esm/scripts/extract.py esm2_t33_650M_UR50D '
                     'outputs/prepared_for_esm.fasta outputs/esm2_output --repr_layers 33 --include per_tok && '
                     'python -m inference --protein_path inputs/test.pdb --ligand inputs/test.sdf --out_dir outputs '
-                    '--inference_steps 20 --samples_per_complex 40 --batch_size 10 --actual_steps 18 --no_final_step_noise"'
+                    '--inference_steps 20 --samples_per_complex 40 --batch_size 10 --actual_steps 18 '
+                    '--esm_embeddings_path outputs/esm2_output --no_final_step_noise"'
                 ),
             }
         )

diff --git a/tests/test_process.py b/tests/test_process.py
@@ -26,7 +26,7 @@ def test_build_docker_cmd(self):
             ),
         }
         expected_output = (
-            "docker run -v /home/ubuntu/inputs:/inputs -v /home/ubuntu/outputs:/outputs "
+            "docker run -v /home/ubuntu/inputs:/root/inputs -v /home/ubuntu/outputs:/root/outputs "
             "--gpus all -p 5000 compbio:latest python design_drug.py"
         )
         self.assertEqual(expected_output, build_docker_cmd(instructions))