From b404df3580e444baf04c8f51d8cc14ca7670ed71 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 27 Sep 2023 09:46:21 +0200
Subject: [PATCH] fix: SCHWED-6059 increase coverage_delta
---
modules/mol/alg/pymod/ligand_scoring.py | 6 +++---
1 file changed, 3 insertions(+), 3 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index 602cd076f..2a670f694 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -76,8 +76,8 @@ class LigandScorer:
expressed as the fraction of atoms of the model ligand atoms covered in the
target. Higher coverage matches are prioritized, but a match with a better
score will be preferred if it falls within a window of `coverage_delta`
- (by default 0.05) of a worse-scoring match. As a result, for instance,
- with a delta of 0.05, a low-score match with coverage 0.96 would be
+ (by default 0.2) of a worse-scoring match. As a result, for instance,
+ with a delta of 0.2, a low-score match with coverage 0.96 would be
preferred to a high-score match with coverage 0.90.
Assumptions:
@@ -256,7 +256,7 @@ class LigandScorer:
resnum_alignments=False, check_resnames=True,
rename_ligand_chain=False,
chain_mapper=None, substructure_match=False,
- coverage_delta=0.05,
+ coverage_delta=0.2,
radius=4.0, lddt_pli_radius=6.0, lddt_lp_radius=10.0,
binding_sites_topn=100000, global_chain_mapping=False,
rmsd_assignment=False, n_max_naive=12,
--
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