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Commit 98e3bfb

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connieKEHANG
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Make top group in Diels_alder_addition more broad
1 parent 44de21c commit 98e3bfb

1 file changed

Lines changed: 6 additions & 1 deletion

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  • input/kinetics/families/Diels_alder_addition

input/kinetics/families/Diels_alder_addition/groups.py

Lines changed: 6 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -23,7 +23,12 @@
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entry(
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index = 1,
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label = "diene_out",
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group = "OR{diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out, diene_5ring_out}",
26+
group = """
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1 *3 Cd u0 {2,D}
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2 *4 Cd u0 {1,D} {3,S}
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3 *5 Cd u0 {2,S} {4,D}
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4 *6 Cd u0 {3,D}
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""",
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kinetics = None,
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)
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