From fbb5102e2bf8b9392bc287f101ae12df6ba7577e Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Mon, 23 Jan 2023 13:40:11 +0100
Subject: [PATCH] refactor: SCHWED-5783 use np.inf for consistency
---
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 f37f996c9..878fd5339 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -757,7 +757,7 @@ def SCRMSD(model_ligand, target_ligand, transformation=geom.Mat4(),
substructure_match=substructure_match,
by_atom_index=True)
- best_rmsd = float('inf')
+ best_rmsd = np.inf
for i, (trg_sym, mdl_sym) in enumerate(symmetries):
# Prepare Entities for RMSD
trg_lig_rmsd_ent = mol.CreateEntity()
--
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