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Fix statmech database for entry acessibility
Nitro - change atomtype from N to N5d and move up sibling list above Nitrites Nitrates - change atomtype from N to N5d
1 parent c79f637 commit 56496e6

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Lines changed: 6 additions & 6 deletions

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input/statmech/groups/groups.py

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -929,7 +929,7 @@
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label = "Nitro",
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group =
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"""
932-
1 * N u0 {2,D} {3,S} {4,S}
932+
1 * N5d u0 {2,D} {3,S} {4,S}
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2 O u0 {1,D}
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3 O u0 {1,S}
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4 R!H ux {1,S}
@@ -962,10 +962,10 @@
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label = "Nitrates",
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group =
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"""
965-
1 * N u0 {2,D} {3,S} {4,S}
966-
2 O u0 {1,D}
967-
3 O u0 {1,S}
968-
4 O u0 {1,S}
965+
1 * N5d u0 {2,D} {3,S} {4,S}
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2 O u0 {1,D}
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3 O u0 {1,S}
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4 O u0 {1,S}
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""",
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statmech = GroupFrequencies(
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frequencies = [
@@ -1377,9 +1377,9 @@
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L5: Amide_ter
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L4: Nitrile
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L4: Nitroso
1380-
L5: Nitrites
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L5: Nitro
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L6: Nitrates
1382+
L5: Nitrites
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L2: R!Hx1
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L3: C_R1
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L4: RsCH2r

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