Support similar and dissimilar threshold searches

2026-07-13 23:34:58 +03:00
parent 9c3965a449
commit 134c1010f1
6 changed files with 117 additions and 11 deletions
@@ -34,7 +34,17 @@ HELP_TEXT = dedent(
         --top-k 20 \\
         --output results/smiles_search.csv

-    4. Build a small exact similarity graph:
+    4. Find the least similar molecules. With "less", results are ranked from
+       lowest similarity upward; --threshold is an optional <= filter:
+
+       scimesh similarity-search chembl_37_chemreps.txt \\
+         --query-id CHEMBL939 \\
+         --threshold-direction less \\
+         --threshold 0.1 \\
+         --top-k 20 \\
+         --output results/least_similar.csv
+
+    5. Build a small exact similarity graph:

       scimesh similarity-graph chembl_37_chemreps.txt \\
         --max-rows 1000 \\