Match any carbon in polyimide rxn smarts

Ramprasad-Group · Dec 31, 2024 · 1c7d448 · 1c7d448
1 parent 299f2b1
commit 1c7d448
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/polyverse/polymerize.py b/polyverse/polymerize.py
@@ -179,9 +179,9 @@ def __init__(
         super().__init__(
             name="polyimide",
             reaction_class="condensation",
-            rxn_smarts="[C:1](=[O:2])[O:3][C:4](=[O:5]).[NH2:6][Ch:7]>>[C:1](=[O:2])[N:6]([Ch:7])[C:4](=[O:5])",
+            rxn_smarts="[C:1](=[O:2])[O:3][C:4](=[O:5]).[NH2:6][#6:7]>>[C:1](=[O:2])[N:6]([#6:7])[C:4](=[O:5])",
             polymerization1_smarts="[C:1](=[O:2])[O:3][C:4](=[O:5])>>[C:1](=[O:2])[N:6]([C:4](=[O:5]))[#0]",
-            polymerization2_smarts="[NH2:1][Ch:2]>>[Ch:2][#0]",
+            polymerization2_smarts="[NH2:1][#6:2]>>[#6:2][#0]",
             substruct_1_exception=None,
             substruct_2_exception=None,
             npartitions=npartitions,