From 5604ef1618f45f21a5c8bafb3f9b2636612a0fa7 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 21 Aug 2024 17:08:42 +0200
Subject: [PATCH] Rename chain of SDF ligands
This makes the verbose output of the action more readable
---
actions/ost-compare-ligand-structures | 6 +++++-
1 file changed, 5 insertions(+), 1 deletion(-)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index b28384cf1..0ecaeb421 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -432,7 +432,11 @@ def _LoadLigand(file):
"""
Load a single ligand from file names. Return an entity.
"""
- return ost.io.LoadEntity(file, format="sdf")
+ ent = ost.io.LoadEntity(file, format="sdf")
+ ed = ent.EditXCS()
+ ed.RenameChain(ent.chains[0], file)
+ ed.UpdateICS()
+ return ent
def _CleanupStructure(entity):
--
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