From ccd8e29bd411329ea836631190a06201262916d4 Mon Sep 17 00:00:00 2001
From: ConorFWild <41680328+ConorFWild@users.noreply.github.com>
Date: Fri, 29 Nov 2024 13:44:33 +0000
Subject: [PATCH] Fix for Ryan upload_2

---
 src/xchemalign/utils.py | 15 ++++++++++++++-
 1 file changed, 14 insertions(+), 1 deletion(-)

diff --git a/src/xchemalign/utils.py b/src/xchemalign/utils.py
index d702d06..959714a 100644
--- a/src/xchemalign/utils.py
+++ b/src/xchemalign/utils.py
@@ -440,7 +440,20 @@ def gen_mols_from_cif(cif_file):
         except:
             print('atoms')
             print(atoms)
-
+            print('comp ids')
+            print(comp_ids)
+            print('atom symbols')
+            print(atom_symbols)
+            print('atom ids')
+            print(atom_ids)
+            print('x')
+            print(x)
+            print('y')
+            print(y)
+            print('z')
+            print(z)
+            print('charges')
+            print(charges)
             raise Exception
 
         Chem.SanitizeMol(mol)