From de1e36ba28764ddd32bfeaf75e0bd29879289108 Mon Sep 17 00:00:00 2001 From: Gabriel Studer <gabriel.studer@unibas.ch> Date: Tue, 9 Jul 2024 11:22:06 +0200 Subject: [PATCH] speedup: use mol.BUFFERED_EDIT lig scoring preprocessing --- modules/mol/alg/pymod/ligand_scoring_base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules/mol/alg/pymod/ligand_scoring_base.py b/modules/mol/alg/pymod/ligand_scoring_base.py index 7a38e4d3b..3be4a958e 100644 --- a/modules/mol/alg/pymod/ligand_scoring_base.py +++ b/modules/mol/alg/pymod/ligand_scoring_base.py @@ -772,7 +772,7 @@ class LigandScorer: # Instantiate the editor if new_editor is None: - new_editor = new_entity.EditXCS() + new_editor = new_entity.EditXCS(mol.BUFFERED_EDIT) new_chain = new_entity.FindChain(residue.chain.name) if not new_chain.IsValid(): -- GitLab