From 5643b120980018a79dbec42517b560285fcb9759 Mon Sep 17 00:00:00 2001
From: Rosa Bulo <bulo@scm.com>
Date: Thu, 25 Jun 2026 16:54:06 +0200
Subject: [PATCH] Rosa Bulo (REB) SCMSUITE-- SO107: Fixed PDB writing bug

- Atom elements were printed in upper case in PDB, which they should not be.
---
 src/scm/plams/mol/molecule.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/scm/plams/mol/molecule.py b/src/scm/plams/mol/molecule.py
index aa22bfa2..34c78e2b 100644
--- a/src/scm/plams/mol/molecule.py
+++ b/src/scm/plams/mol/molecule.py
@@ -3281,9 +3281,8 @@ def writepdb(self, f: IO, **other: Any) -> None:
         for i, at in enumerate(self.atoms):
             pdbatom = PDBAtom()
             pdbatom.name = f"{at.symbol.upper():<2}"
-            pdbatom.name = "%-2s" % (at.symbol.upper())
             pdbatom.coords = at.coords
-            pdbatom.element = at.symbol.upper()
+            pdbatom.element = at.symbol
             pdbatom.res = "LIG"
             pdbatom.resnum = "0"
             pdbatom.occ = "1.00"