Minor bug fix with original ECFP clustering

kalininalab · Mar 20, 2024 · 7edf382 · 7edf382
1 parent d8b5cee
commit 7edf382
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/datasail/cluster/ecfp.py b/datasail/cluster/ecfp.py
@@ -9,7 +9,7 @@
 from datasail.settings import LOGGER
 
 
-def run_ecfp(dataset: DataSet, method: SIM_OPTIONS = "Tanimoto") -> None:
+def run_ecfp(dataset: DataSet, method: SIM_OPTIONS = "tanimoto") -> None:
     """
     Compute 1024Bit-ECPFs for every molecule in the dataset and then compute pairwise Tanimoto-Scores of them.
 

diff --git a/tests/test_clustering.py b/tests/test_clustering.py
@@ -261,7 +261,7 @@ def test_mmseqspp_protein():
     "allbit", "asymmetric", "braunblanquet", "cosine", "dice", "kulczynski", "mcconnaughey", "onbit", "rogotgoldberg",
     "russel", "sokal",
     "canberra", "chebyshev", "cityblock", "euclidean", "hamming", "jaccard",
-    "mahalanobis", "manhattan", "matching", "minkowski", "seuclidean", "sqeuclidean", "tanimoto"
+    "mahalanobis", "manhattan", "matching", "minkowski", "sqeuclidean", "tanimoto"
 ])
 def test_vector(algo, in_type, method, md_calculator):
     data = molecule_data()