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1 parent c79f637 commit 56496e6Copy full SHA for 56496e6
1 file changed
input/statmech/groups/groups.py
@@ -929,7 +929,7 @@
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label = "Nitro",
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group =
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"""
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-1 * N u0 {2,D} {3,S} {4,S}
+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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-2 O u0 {1,D}
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-3 O u0 {1,S}
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-4 O u0 {1,S}
+2 O u0 {1,D}
+3 O u0 {1,S}
+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
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- L5: Nitrites
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L5: Nitro
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L6: Nitrates
+ 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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