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prep R_Addition_MultipleBond for autotree gen
1 parent 18e9c11 commit 9685a04

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  • input/kinetics/families/R_Addition_MultipleBond

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+39
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input/kinetics/families/R_Addition_MultipleBond/groups.py

Lines changed: 39 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -11,6 +11,8 @@
1111

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reverse = "Beta_Scission"
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reversible = True
14+
reactantNum = 2
15+
productNum = 1
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recipe(actions=[
1618
['CHANGE_BOND', '*1', -1, '*2'],
@@ -33,7 +35,10 @@
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entry(
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index = 1,
3537
label = "YJ",
36-
group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ}",
38+
group =
39+
"""
40+
1 *3 R u[1,2,3,4]
41+
""",
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kinetics = None,
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)
3944

@@ -17616,6 +17621,36 @@
1761617621
kinetics = None,
1761717622
)
1761817623

17624+
entry(
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index = 1212,
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label = "FJ",
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group =
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"""
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1 *3 F u1 p3
17630+
""",
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kinetics = None,
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)
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entry(
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index = 1213,
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label = "ClJ",
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group =
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"""
17639+
1 *3 Cl u1 p3
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""",
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kinetics = None,
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)
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entry(
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index = 1214,
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label = "BrJ",
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group =
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"""
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1 *3 Br u1 p3
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""",
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kinetics = None,
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)
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1761917654
tree(
1762017655
"""
1762117656
L1: R_R
@@ -18659,6 +18694,9 @@
1865918694
L5: Sd_Cds-C=SC=S
1866018695
L1: YJ
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L2: HJ
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L2: FJ
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L2: ClJ
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L2: BrJ
1866218700
L2: Y_1centerquadrad
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L3: C_quintet
1866418702
L3: C_triplet

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