From a96b7f73f7773b09c0dcf3fb91c992c6273bb586 Mon Sep 17 00:00:00 2001 From: Xavier Robin <xavalias-github@xavier.robin.name> Date: Tue, 23 Jan 2024 10:11:21 +0100 Subject: [PATCH] fix: IndexError when the data contains NaN values --- modules/mol/alg/pymod/ligand_scoring.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 5b0a87da7..29897cfc1 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -854,7 +854,7 @@ class LigandScorer: if np.any(alternative_matches): # Get the scores of these matches LogVerbose("Found match with lower coverage but better score") - min_mat1 = np.min(mat1[alternative_matches]) + min_mat1 = np.nanmin(mat1[alternative_matches]) max_i_trg, max_i_mdl = _get_best_match(min_mat1, min_coverage - coverage_delta) # Disable row and column -- GitLab