download test dataset

dptech-corp · Feb 22, 2024 · 444f553 · 444f553
1 parent c8496d5
commit 444f553
Showing 1 changed file with 6 additions and 1 deletion.
diff --git a/.github/workflows/benchmark.yml b/.github/workflows/benchmark.yml
@@ -20,7 +20,12 @@ jobs:
       - name: Setup Python
         uses: actions/setup-python@v5
       - name: Install requirements
-        run:  pip install -r requirements.txt
+        run:  pip install -r scripts/requirements.txt
+      - name: Download test data
+        run: |
+          cd data/virtual_screening/GBA
+          wget -i inactives.sdf.zip.txt -O inactives.sdf.zip
+          gunzip inactives.sdf.zip
       - name: Run benchmarks
         run: |
           python test_molecular_docking.py