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Commit 0e789d2

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zjburasKEHANG
authored andcommitted
Added a strained tetracyclic and tricyclic species to globally forbidden
list, because neither would appear if their thermo was estimated more accurately, and both cause RMG to crash currently.
1 parent 925a8e5 commit 0e789d2

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input/forbiddenStructures.py

Lines changed: 45 additions & 0 deletions
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@@ -527,3 +527,48 @@
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u"""
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""",
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)
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entry(
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label = "strained_tetracyclic_1",
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group =
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"""
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1 R!H ux {2,[S,D,T,B]} {9,[S,D,T,B]}
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2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]}
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3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]}
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4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]}
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5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
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6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
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7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]}
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8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} {10,[S,D,T,B]}
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9 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]}
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10 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]}
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""",
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shortDesc = u"""""",
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longDesc =
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u"""
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For certain unsaturated versions of this strained tetracyclic, RMG finds multiple reverse H-abstraction reactions, causing RMG
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to crash.
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""",
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)
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entry(
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label = "strained_tricyclic_1",
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group =
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"""
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2 R!H ux {3,[S,D,T,B]} {10,[S,D,T,B]}
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3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]}
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4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
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5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]}
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6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} {10,[S,D,T,B]}
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7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
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8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
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9 R!H ux {5,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]}
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10 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]}
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""",
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shortDesc = u"""""",
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longDesc =
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u"""
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For certain unsaturated versions of this strained tricyclic, RMG's Clar optimization fails, causing RMG
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to crash.
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""",
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)

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