From 29fa11ff19b7d080dd28c42e99181cedd26fd4e7 Mon Sep 17 00:00:00 2001
From: Eric Hartmann <hartmaec@rh05659.villa-bosch.de>
Date: Tue, 19 Dec 2023 19:15:32 +0100
Subject: [PATCH] add debug message

---
 src/grappa_interface.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/grappa_interface.py b/src/grappa_interface.py
index 7f8a6ef..015bcb3 100644
--- a/src/grappa_interface.py
+++ b/src/grappa_interface.py
@@ -236,7 +236,7 @@ def parameterize_topology(
     ) -> Topology:
         ## get atoms, bonds, radicals in required format
         mol = build_molecule(current_topology)
-        mol.to_json("in.json")
+        logger.debug(mol.to_dict())
 
         # load model, tag will be changed to be more permanent
         model_tag = "https://github.com/LeifSeute/test_torchhub/releases/download/test_release_radicals/radical_model_12142023.pth"