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mjohnson541nyee
authored andcommitted
ketoenol accessibility
-rearrangement of entries to pass accessibility tests -Changed R to R!H for *1 and *2 since they have double bonds on the root backbone.
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Lines changed: 8 additions & 8 deletions

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input/kinetics/families/ketoenol/groups.py

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -25,7 +25,7 @@
2525
label = 'R1_doublebond',
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group =
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"""
28-
1 *1 R u0
28+
1 *1 R!H u0
2929
""",
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kinetics = None,
3131
)
@@ -35,7 +35,7 @@
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label = 'R2_doublebond',
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group =
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"""
38-
1 *2 R u0
38+
1 *2 R!H u0
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""",
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kinetics = None,
4141
)
@@ -55,10 +55,10 @@
5555
label = "R_ROR",
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group =
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"""
58-
1 *1 R u0 {2,D}
59-
2 *2 R u0 {1,D} {3,S}
60-
3 *3 O u0 {2,S} {4,S}
61-
4 *4 R u0 {3,S}
58+
1 *1 R!H u0 {2,D}
59+
2 *2 R!H u0 {1,D} {3,S}
60+
3 *3 O u0 {2,S} {4,S}
61+
4 *4 R u0 {3,S}
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""",
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kinetics = None,
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)
@@ -211,16 +211,16 @@
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"""
212212
L1: R_ROR
213213
L1: R1_doublebond
214-
L2: R1_doublebond_CH2
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L2: R1_doublebond_CHR
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L3: R1_doublebond_CHCH3
217216
L2: R1_doublebond_S
217+
L2: R1_doublebond_CH2
218218
L1: R2_doublebond
219-
L2: R2_doublebond_H
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L2: R2_doublebond_Cs
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L3: R2_doublebond_CH3
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L3: R2_doublebond_CsC
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L4: R2_doublebond_CH2CH3
223+
L2: R2_doublebond_H
224224
L1: R_O
225225
L2: R_O_H
226226
L2: R_O_R

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