From 7edf382661713c5de2dd5548a7c9d7ef600a7504 Mon Sep 17 00:00:00 2001 From: Roman Joeres Date: Wed, 20 Mar 2024 23:23:38 +0100 Subject: [PATCH] Minor bug fix with original ECFP clustering --- datasail/cluster/ecfp.py | 2 +- tests/test_clustering.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/datasail/cluster/ecfp.py b/datasail/cluster/ecfp.py index b0e3331..951679f 100644 --- 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 index c3ab197..21080a5 100644 --- 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()