From 5228a164c438678f3dd8c83dce7e64575b11d8ed Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Mon, 21 Oct 2024 15:08:56 +0200
Subject: [PATCH] Reduce max_symmetries for LDDT-PLI
Based on a CAMEO target (8TRK) with KFM ligand (82944 symmetries) which
takes about 15 minutes per ligand pair. Limiting to 10000 (1E4) should
limit to more reasonable 2 minutes / ligand pair..
---
modules/mol/alg/pymod/ligand_scoring_lddtpli.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
index 2e32431cc..467066471 100644
--- a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
+++ b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
@@ -98,7 +98,7 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
def __init__(self, model, target, model_ligands=None, target_ligands=None,
resnum_alignments=False, rename_ligand_chain=False,
substructure_match=False, coverage_delta=0.2,
- max_symmetries=1e5, lddt_pli_radius=6.0,
+ max_symmetries=1e4, lddt_pli_radius=6.0,
add_mdl_contacts=True,
lddt_pli_thresholds = [0.5, 1.0, 2.0, 4.0],
lddt_pli_binding_site_radius=None):
--
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