Merge pull request #111 from alkorolyov-selvita/patch-1

Fix for failing avalon-count FPCalculator
datamol-io · Nov 27, 2024 · 0e06ba2 · 0e06ba2
2 parents 2c3dcf7 + 1117f0e
commit 0e06ba2
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/molfeat/calc/fingerprints.py b/molfeat/calc/fingerprints.py
@@ -172,6 +172,11 @@
         "fpSize": 2048,
         "atomInvariantsGenerator": None,
     },
+    "avalon-count": {
+        "nBits": 512,
+        "isQuery": False,
+        "bitFlags": pyAvalonTools.avalonSimilarityBits,
+    },
     "atompair-count": {
         "minDistance": 1,
         "maxDistance": 30,