Refactor into modular molecular workloads

2026-07-13 22:50:56 +03:00
parent df4bda6acb
commit 34beb8b0aa
19 changed files with 798 additions and 290 deletions
@@ -1,11 +1,12 @@
 .venv/
 __pycache__/
 *.py[cod]
+*.egg-info/

 # Local ChEMBL download (about 738 MB); obtain it separately before running.
 chembl_*.txt

-# Files generated by scimesh.py
+# Files generated by scimesh workloads
 *_similarities.csv
 test_results.csv
 test_structures/