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Merge pull request #211 from ReactionMechanismGenerator/revert_forbidden
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Revert forbidden groups for molecules with two carbenes
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@KEHANG
KEHANG authored Sep 7, 2017
2 parents 05619c4 + 8b97642 commit 7b3881b
Showing 1 changed file with 0 additions and 324 deletions.
324 changes: 0 additions & 324 deletions input/forbiddenStructures.py
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Original file line number Diff line number Diff line change
Expand Up @@ -443,327 +443,3 @@
""",
)

entry(
label = "Double_Carbene_neighbor",
group =
"""
1 C u0 p1 {2,[S,D,T,B]}
2 C u0 p1 {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being direct neighbors
""",
)

entry(
label = "Double_Carbene_sep_1",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 C u0 p1 {3,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being separated by one atom
""",
)

entry(
label = "Double_Carbene_sep_2",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 C u0 p1 {4,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being separated by 2 atoms
""",
)

entry(
label = "Double_Carbene_sep_3",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 C u0 p1 {5,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being separated by 3 atoms
""",
)

entry(
label = "Double_Carbene_sep_4",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 C u0 p1 {6,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being separated by 4 atoms
""",
)

entry(
label = "Double_Carbene_sep_5",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 C u0 p1 {7,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being separated by 5 atoms
""",
)

entry(
label = "Double_Carbene_sep_6",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 C u0 p1 {8,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being separated by 6 atoms
""",
)

entry(
label = "Double_Carbene_sep_7",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 C u0 p1 {9,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being separated by 7 atoms
""",
)

entry(
label = "Double_Carbene_sep_8",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 C u0 p1 {10,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]}
10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid two singlet carbene groups in the same molecule from being separated by 8 atoms
""",
)

entry(
label = "Carbene_Radical_neighbor",
group =
"""
1 C u0 p1 {2,[S,D,T,B]}
2 R!H u1 {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being direct neighbors
""",
)

entry(
label = "Carbene_Radical_sep_1",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 R!H u1 {3,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being separated by one atom
""",
)

entry(
label = "Carbene_Radical_sep_2",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 R!H u1 {4,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being separated by 2 atoms
""",
)

entry(
label = "Carbene_Radical_sep_3",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 R!H u1 {5,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being separated by 3 atoms
""",
)

entry(
label = "Carbene_Radical_sep_4",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 R!H u1 {6,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being separated by 4 atoms
""",
)

entry(
label = "Carbene_Radical_sep_5",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 R!H u1 {7,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being separated by 5 atoms
""",
)

entry(
label = "Carbene_Radical_sep_6",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 R!H u1 {8,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being separated by 6 atoms
""",
)

entry(
label = "Carbene_Radical_sep_7",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 R!H u1 {9,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being separated by 7 atoms
""",
)

entry(
label = "Carbene_Radical_sep_8",
group =
"""
1 C u0 p1 {3,[S,D,T,B]}
2 R!H u1 {10,[S,D,T,B]}
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]}
10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
Forbid a singlet carbene and a radical group in the same molecule from being separated by 8 atoms
""",
)

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