From b9da4fe09268bc7a708a540bfa0584127cbefb41 Mon Sep 17 00:00:00 2001
From: Strandgaard96 <magnus.str@gmail.com>
Date: Mon, 5 Feb 2024 15:31:24 +0100
Subject: [PATCH] Add sel and ars fix

---
 xyz2mol.py | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/xyz2mol.py b/xyz2mol.py
index ecd904d..9e5be67 100644
--- a/xyz2mol.py
+++ b/xyz2mol.py
@@ -56,13 +56,18 @@
 atomic_valence[8] = [2,1,3]
 atomic_valence[9] = [1]
 atomic_valence[14] = [4]
-atomic_valence[15] = [5,3] #[5,4,3]
+atomic_valence[15] = [3,5] #[5,4,3]
 atomic_valence[16] = [6,3,2] #[6,4,2]
 atomic_valence[17] = [1]
 atomic_valence[32] = [4]
 atomic_valence[35] = [1]
 atomic_valence[53] = [1]
 
+
+# tmp fix for selenium and arsenic
+# atomic_valence[33] = [5,3]
+# atomic_valence[34] = [6,3,2]
+
 atomic_valence_electrons = {}
 atomic_valence_electrons[1] = 1
 atomic_valence_electrons[5] = 3
@@ -78,6 +83,9 @@
 atomic_valence_electrons[35] = 7
 atomic_valence_electrons[53] = 7
 
+# atomic_valence_electrons[33] = 5
+# atomic_valence_electrons[34] = 6
+
 
 def str_atom(atom):
     """
@@ -787,7 +795,6 @@ def main():
     # if you don't want to install networkx set quick=False and
     # uncomment 'import networkx as nx' at the top of the file
     quick = not args.no_graph
-
     # chiral comment
     embed_chiral = not args.ignore_chiral