From d95ccdae9f308081b177e9ebc69096643bd9f6c7 Mon Sep 17 00:00:00 2001 From: The Technocrat Date: Fri, 27 Jan 2023 20:49:17 -0500 Subject: [PATCH] diffdock json works (#39) --- tests/test_client.py | 5 +++-- tests/test_process.py | 2 +- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/tests/test_client.py b/tests/test_client.py index 34d881239..d18ff84de 100644 --- 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 index 8f5cfef74..a59c6d91f 100644 --- 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))