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Fix child relationships in R_Addition_Csm
Some children were labelled with a "C" atom when the parent had a "Cs" atom causing a discrepency. Probably harmless, but it's better to be consistent
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  • input/kinetics/families/R_Addition_CSm

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input/kinetics/families/R_Addition_CSm/groups.py

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -474,7 +474,7 @@
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label = "C_rad/H2/Cs",
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group =
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"""
477-
1 *2 C 1 {2,S} {3,S} {4,S}
477+
1 *2 Cs 1 {2,S} {3,S} {4,S}
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2 H 0 {1,S}
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3 H 0 {1,S}
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4 Cs 0 {1,S}
@@ -497,10 +497,10 @@
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label = "CH2CH3",
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group =
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"""
500-
1 *2 C 1 {2,S} {3,S} {4,S}
500+
1 *2 Cs 1 {2,S} {3,S} {4,S}
501501
2 H 0 {1,S}
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3 H 0 {1,S}
503-
4 C 0 {1,S} {5,S} {6,S} {7,S}
503+
4 Cs 0 {1,S} {5,S} {6,S} {7,S}
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5 H 0 {4,S}
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6 H 0 {4,S}
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7 H 0 {4,S}
@@ -523,10 +523,10 @@
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label = "CH2CH2CH3",
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group =
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"""
526-
1 *2 C 1 {2,S} {3,S} {4,S}
526+
1 *2 Cs 1 {2,S} {3,S} {4,S}
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2 H 0 {1,S}
528528
3 H 0 {1,S}
529-
4 C 0 {1,S} {5,S} {6,S} {7,S}
529+
4 Cs 0 {1,S} {5,S} {6,S} {7,S}
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5 H 0 {4,S}
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6 H 0 {4,S}
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7 C 0 {4,S} {8,S} {9,S} {10,S}
@@ -690,7 +690,7 @@
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label = "C_rad/H/NonDeC",
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group =
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"""
693-
1 *2 C 1 {2,S} {3,S} {4,S}
693+
1 *2 Cs 1 {2,S} {3,S} {4,S}
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2 H 0 {1,S}
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3 Cs 0 {1,S}
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4 Cs 0 {1,S}
@@ -713,10 +713,10 @@
713713
label = "CH[CH3]2",
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group =
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"""
716-
1 *2 C 1 {2,S} {3,S} {4,S}
716+
1 *2 Cs 1 {2,S} {3,S} {4,S}
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2 H 0 {1,S}
718-
3 C 0 {1,S} {5,S} {6,S} {7,S}
719-
4 C 0 {1,S} {8,S} {9,S} {10,S}
718+
3 Cs 0 {1,S} {5,S} {6,S} {7,S}
719+
4 Cs 0 {1,S} {8,S} {9,S} {10,S}
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5 H 0 {3,S}
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6 H 0 {3,S}
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7 H 0 {3,S}

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