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KEHANGKEHANG
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Merge pull request #211 from ReactionMechanismGenerator/revert_forbidden
Revert forbidden groups for molecules with two carbenes
2 parents 05619c4 + 8b97642 commit 7b3881b

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‎input/forbiddenStructures.py‎

Lines changed: 0 additions & 324 deletions
Original file line numberDiff line numberDiff line change
@@ -443,327 +443,3 @@
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""",
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)
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entry(
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label = "Double_Carbene_neighbor",
448-
group =
449-
"""
450-
1 C u0 p1 {2,[S,D,T,B]}
451-
2 C u0 p1 {1,[S,D,T,B]}
452-
""",
453-
shortDesc = u"""""",
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longDesc =
455-
u"""
456-
Forbid two singlet carbene groups in the same molecule from being direct neighbors
457-
""",
458-
)
459-
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entry(
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label = "Double_Carbene_sep_1",
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group =
463-
"""
464-
1 C u0 p1 {3,[S,D,T,B]}
465-
2 C u0 p1 {3,[S,D,T,B]}
466-
3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]}
467-
""",
468-
shortDesc = u"""""",
469-
longDesc =
470-
u"""
471-
Forbid two singlet carbene groups in the same molecule from being separated by one atom
472-
""",
473-
)
474-
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entry(
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label = "Double_Carbene_sep_2",
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group =
478-
"""
479-
1 C u0 p1 {3,[S,D,T,B]}
480-
2 C u0 p1 {4,[S,D,T,B]}
481-
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
482-
4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]}
483-
""",
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shortDesc = u"""""",
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longDesc =
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u"""
487-
Forbid two singlet carbene groups in the same molecule from being separated by 2 atoms
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""",
489-
)
490-
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entry(
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label = "Double_Carbene_sep_3",
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group =
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"""
495-
1 C u0 p1 {3,[S,D,T,B]}
496-
2 C u0 p1 {5,[S,D,T,B]}
497-
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
498-
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]} {2,[S,D,T,B]}
500-
""",
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shortDesc = u"""""",
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longDesc =
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u"""
504-
Forbid two singlet carbene groups in the same molecule from being separated by 3 atoms
505-
""",
506-
)
507-
508-
entry(
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label = "Double_Carbene_sep_4",
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group =
511-
"""
512-
1 C u0 p1 {3,[S,D,T,B]}
513-
2 C u0 p1 {6,[S,D,T,B]}
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3 R!H ux {1,[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]}
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6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]}
518-
""",
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shortDesc = u"""""",
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longDesc =
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u"""
522-
Forbid two singlet carbene groups in the same molecule from being separated by 4 atoms
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""",
524-
)
525-
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entry(
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label = "Double_Carbene_sep_5",
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group =
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"""
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1 C u0 p1 {3,[S,D,T,B]}
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2 C u0 p1 {7,[S,D,T,B]}
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3 R!H ux {1,[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]}
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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]} {2,[S,D,T,B]}
537-
""",
538-
shortDesc = u"""""",
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longDesc =
540-
u"""
541-
Forbid two singlet carbene groups in the same molecule from being separated by 5 atoms
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""",
543-
)
544-
545-
entry(
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label = "Double_Carbene_sep_6",
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group =
548-
"""
549-
1 C u0 p1 {3,[S,D,T,B]}
550-
2 C u0 p1 {8,[S,D,T,B]}
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3 R!H ux {1,[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]}
554-
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
555-
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]} {2,[S,D,T,B]}
557-
""",
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shortDesc = u"""""",
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longDesc =
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u"""
561-
Forbid two singlet carbene groups in the same molecule from being separated by 6 atoms
562-
""",
563-
)
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entry(
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label = "Double_Carbene_sep_7",
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group =
568-
"""
569-
1 C u0 p1 {3,[S,D,T,B]}
570-
2 C u0 p1 {9,[S,D,T,B]}
571-
3 R!H ux {1,[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]}
573-
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]}
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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 {8,[S,D,T,B]} {2,[S,D,T,B]}
578-
""",
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shortDesc = u"""""",
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longDesc =
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u"""
582-
Forbid two singlet carbene groups in the same molecule from being separated by 7 atoms
583-
""",
584-
)
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entry(
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label = "Double_Carbene_sep_8",
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group =
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"""
590-
1 C u0 p1 {3,[S,D,T,B]}
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2 C u0 p1 {10,[S,D,T,B]}
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3 R!H ux {1,[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]}
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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]}
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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 {8,[S,D,T,B]} {10,[S,D,T,B]}
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10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]}
600-
""",
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shortDesc = u"""""",
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longDesc =
603-
u"""
604-
Forbid two singlet carbene groups in the same molecule from being separated by 8 atoms
605-
""",
606-
)
607-
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entry(
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label = "Carbene_Radical_neighbor",
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group =
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"""
612-
1 C u0 p1 {2,[S,D,T,B]}
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2 R!H u1 {1,[S,D,T,B]}
614-
""",
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shortDesc = u"""""",
616-
longDesc =
617-
u"""
618-
Forbid a singlet carbene and a radical group in the same molecule from being direct neighbors
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""",
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)
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entry(
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label = "Carbene_Radical_sep_1",
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group =
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"""
626-
1 C u0 p1 {3,[S,D,T,B]}
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2 R!H u1 {3,[S,D,T,B]}
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3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]}
629-
""",
630-
shortDesc = u"""""",
631-
longDesc =
632-
u"""
633-
Forbid a singlet carbene and a radical group in the same molecule from being separated by one atom
634-
""",
635-
)
636-
637-
entry(
638-
label = "Carbene_Radical_sep_2",
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group =
640-
"""
641-
1 C u0 p1 {3,[S,D,T,B]}
642-
2 R!H u1 {4,[S,D,T,B]}
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3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
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4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]}
645-
""",
646-
shortDesc = u"""""",
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longDesc =
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u"""
649-
Forbid a singlet carbene and a radical group in the same molecule from being separated by 2 atoms
650-
""",
651-
)
652-
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entry(
654-
label = "Carbene_Radical_sep_3",
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group =
656-
"""
657-
1 C u0 p1 {3,[S,D,T,B]}
658-
2 R!H u1 {5,[S,D,T,B]}
659-
3 R!H ux {1,[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]} {2,[S,D,T,B]}
662-
""",
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shortDesc = u"""""",
664-
longDesc =
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u"""
666-
Forbid a singlet carbene and a radical group in the same molecule from being separated by 3 atoms
667-
""",
668-
)
669-
670-
entry(
671-
label = "Carbene_Radical_sep_4",
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group =
673-
"""
674-
1 C u0 p1 {3,[S,D,T,B]}
675-
2 R!H u1 {6,[S,D,T,B]}
676-
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
677-
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
678-
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
679-
6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]}
680-
""",
681-
shortDesc = u"""""",
682-
longDesc =
683-
u"""
684-
Forbid a singlet carbene and a radical group in the same molecule from being separated by 4 atoms
685-
""",
686-
)
687-
688-
entry(
689-
label = "Carbene_Radical_sep_5",
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group =
691-
"""
692-
1 C u0 p1 {3,[S,D,T,B]}
693-
2 R!H u1 {7,[S,D,T,B]}
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3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
695-
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
696-
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
697-
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
698-
7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]}
699-
""",
700-
shortDesc = u"""""",
701-
longDesc =
702-
u"""
703-
Forbid a singlet carbene and a radical group in the same molecule from being separated by 5 atoms
704-
""",
705-
)
706-
707-
entry(
708-
label = "Carbene_Radical_sep_6",
709-
group =
710-
"""
711-
1 C u0 p1 {3,[S,D,T,B]}
712-
2 R!H u1 {8,[S,D,T,B]}
713-
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
714-
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
715-
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
716-
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
717-
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
718-
8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]}
719-
""",
720-
shortDesc = u"""""",
721-
longDesc =
722-
u"""
723-
Forbid a singlet carbene and a radical group in the same molecule from being separated by 6 atoms
724-
""",
725-
)
726-
727-
entry(
728-
label = "Carbene_Radical_sep_7",
729-
group =
730-
"""
731-
1 C u0 p1 {3,[S,D,T,B]}
732-
2 R!H u1 {9,[S,D,T,B]}
733-
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
734-
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
735-
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
736-
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
737-
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
738-
8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
739-
9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]}
740-
""",
741-
shortDesc = u"""""",
742-
longDesc =
743-
u"""
744-
Forbid a singlet carbene and a radical group in the same molecule from being separated by 7 atoms
745-
""",
746-
)
747-
748-
entry(
749-
label = "Carbene_Radical_sep_8",
750-
group =
751-
"""
752-
1 C u0 p1 {3,[S,D,T,B]}
753-
2 R!H u1 {10,[S,D,T,B]}
754-
3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]}
755-
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
756-
5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
757-
6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
758-
7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
759-
8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
760-
9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]}
761-
10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]}
762-
""",
763-
shortDesc = u"""""",
764-
longDesc =
765-
u"""
766-
Forbid a singlet carbene and a radical group in the same molecule from being separated by 8 atoms
767-
""",
768-
)
769-

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