New: SMARTS for ring-forming scission

Auto-Mech · Jan 16, 2025 · c637740 · c637740
1 parent 16e77d7
commit c637740
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Showing 2 changed files with 2 additions and 1 deletion.
diff --git a/automol/amchi/_conv.py b/automol/amchi/_conv.py
@@ -93,7 +93,7 @@ def connectivity_digest(chi: str, max_len: int = 10) -> str:
     :return: The short hash
     """
     # hash length by heavy atom count
-    hash_len_dct = {0: 0, 1: 0, 2: 4, 3: 5, 4: 5, 5: 6, 6: 6}
+    hash_len_dct = {0: 0, 1: 0, 2: 4, 3: 5, 4: 5, 5: 6, 6: 6, 7: 6}
 
     # Determine appropriate hash length
     fml = formula(chi)

diff --git a/automol/graph/base/enum.py b/automol/graph/base/enum.py
@@ -25,6 +25,7 @@ class ReactionSmarts:
     pi2_addition = "[*:1]=[*:2].[OX1v1:3]>>[*:1]-[*:2]-[OX1v1:3]"
     elimination = "[H:5][C:1][C:2][O:3][OX1v1:4]>>[C:1]=[C:2].[OX1v1:3][O:4][H:5]"
     abstraction = "[C:1][H:2].[OX1v1:3]>>[C:1].[H:2][OX1v1:3]"
+    ring_forming_scission = "([Cv3:1].[Ov2:2][O:3][H:4])>>[R:1][R:2].[O:3][H:4]"
 
 
 def reactions(smarts: str, gra: object, symeq: bool = False) -> list[object]: