From cbce66cf9896cdf5ce98ebd3d65c80c4813fbae5 Mon Sep 17 00:00:00 2001 From: pillose Date: Thu, 15 Jun 2023 00:04:03 +0900 Subject: [PATCH] make name upper case --- package/MDAnalysis/topology/guessers.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/package/MDAnalysis/topology/guessers.py b/package/MDAnalysis/topology/guessers.py index 608d451f598..aeaa31483b3 100644 --- a/package/MDAnalysis/topology/guessers.py +++ b/package/MDAnalysis/topology/guessers.py @@ -206,10 +206,10 @@ def guess_atom_element(atomname): no_symbols = re.sub(SYMBOLS, '', atomname) no_numbers = re.split(NUMBERS, no_symbols) - if (list(filter(None, no_numbers)) == []): + if list(filter(None, no_numbers)) == []: name = '' else: - name = list(filter(None, no_numbers))[0] + name = list(filter(None, no_numbers))[0].upper() # just in case if name in tables.atomelements: