From bd8a322017d38fbb6d6ac51cd158b98e98e20738 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 26 Jun 2024 14:08:42 +0200
Subject: [PATCH] lddt: define OP1 and OP2 atoms in nucleotides as symmetric
---
modules/mol/alg/pymod/lddt.py | 7 +++++++
1 file changed, 7 insertions(+)
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index ac2458a51..1453db731 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -110,6 +110,13 @@ def GetDefaultSymmetrySettings():
"TYR", [("CD1", "CD2"), ("CE1", "CE2")]
)
+ # nucleotides
+ nuc_names = ["A", "C", "G", "U", "DA", "DC", "DG", "DT"]
+ for nuc_name in nuc_names:
+ symmetry_settings.AddSymmetricCompound(
+ nuc_name, [("OP1","OP2")]
+ )
+
return symmetry_settings
--
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