From c89565f987b67fb5f052dea29c8736d742c48cd5 Mon Sep 17 00:00:00 2001
From: Alexander Korolyov
 <165139697+alkorolyov-selvita@users.noreply.github.com>
Date: Wed, 20 Nov 2024 05:44:07 +0100
Subject: [PATCH 1/2] 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.
---
 molfeat/calc/fingerprints.py | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/molfeat/calc/fingerprints.py b/molfeat/calc/fingerprints.py
index 3130b50..0826202 100644
--- 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,

From 1117f0ed651ca717a11df23ad708d715f65beb19 Mon Sep 17 00:00:00 2001
From: Alexander Korolyov
 <165139697+alkorolyov-selvita@users.noreply.github.com>
Date: Wed, 27 Nov 2024 04:49:48 +0100
Subject: [PATCH 2/2] Update fingerprints.py

reformatted fingerprint.py with black[jupyter]
---
 molfeat/calc/fingerprints.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/molfeat/calc/fingerprints.py b/molfeat/calc/fingerprints.py
index 0826202..eb89ff9 100644
--- a/molfeat/calc/fingerprints.py
+++ b/molfeat/calc/fingerprints.py
@@ -176,7 +176,7 @@
         "nBits": 512,
         "isQuery": False,
         "bitFlags": pyAvalonTools.avalonSimilarityBits,
-    },    
+    },
     "atompair-count": {
         "minDistance": 1,
         "maxDistance": 30,