Added default params for avalon-count fingerprint

Avalon count calculator fails due to missing default params in FP_DEF_PARAMS dictionary. Simple fix by adding default parameters for avalon-count fingerprints.
datamol-io · Nov 20, 2024 · c89565f · c89565f
1 parent 2c3dcf7
commit c89565f
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,