From 01bf820c219c2b5e1112848fe327f6d1ce257c8a Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 15 Nov 2022 11:05:20 +0100
Subject: [PATCH] bugfix
---
modules/mol/alg/pymod/stereochemistry.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/modules/mol/alg/pymod/stereochemistry.py b/modules/mol/alg/pymod/stereochemistry.py
index aee2fa7fa..39713accd 100644
--- a/modules/mol/alg/pymod/stereochemistry.py
+++ b/modules/mol/alg/pymod/stereochemistry.py
@@ -280,7 +280,7 @@ def GetClashes(ent, vdw_radii = None, tolerance = 1.5, disulfid_dist = 2.03,
clash_ent = ent.Select("gaclash_check:0=1")
max_radius = max(vdw_radii.values())
- max_radius = max(max_radius, disulfid_dist)
+ max_radius = max(max_radius, 0.5*disulfid_dist)
min_tolerance = min(tolerance, disulfid_tolerance)
radius = 2*max_radius-min_tolerance
--
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