Skip to content

Commit cdd1823

Browse files
nyeeconnie
authored andcommitted
Remove deprecated forbidden groups in kinetics families
Many forbidden groups seem to be left over from when we did not have lone pairs on the adj list. Now that we can express the singlet or triplet with 'u' and 'p' variables, these forbidden groups are already implicitly forbidden by the top level group. The only effect is that they forbid the creation of some products, which does not seem like the original intent.
1 parent 0fa005f commit cdd1823

14 files changed

Lines changed: 0 additions & 523 deletions

File tree

input/kinetics/families/1+2_Cycloaddition/groups.py

Lines changed: 0 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -747,16 +747,3 @@
747747
"""
748748
)
749749

750-
forbidden(
751-
label = "birad_triplet",
752-
group =
753-
"""
754-
1 *3 R!H u2
755-
""",
756-
shortDesc = u"""""",
757-
longDesc =
758-
u"""
759-
760-
""",
761-
)
762-

input/kinetics/families/1,2_Insertion_CO/groups.py

Lines changed: 0 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -821,16 +821,3 @@
821821
"""
822822
)
823823

824-
forbidden(
825-
label = "birad_triplet",
826-
group =
827-
"""
828-
1 *1 R!H u2
829-
""",
830-
shortDesc = u"""""",
831-
longDesc =
832-
u"""
833-
834-
""",
835-
)
836-

input/kinetics/families/1,2_Insertion_carbene/groups.py

Lines changed: 0 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -820,16 +820,3 @@
820820
"""
821821
)
822822

823-
forbidden(
824-
label = "birad_triplet",
825-
group =
826-
"""
827-
1 *1 R!H u2
828-
""",
829-
shortDesc = u"""""",
830-
longDesc =
831-
u"""
832-
833-
""",
834-
)
835-

input/kinetics/families/Disproportionation/groups.py

Lines changed: 0 additions & 52 deletions
Original file line numberDiff line numberDiff line change
@@ -2956,19 +2956,6 @@
29562956
""",
29572957
)
29582958

2959-
forbidden(
2960-
label = "OS_birad_singlet",
2961-
group =
2962-
"""
2963-
1 *1 [O,S] u0 p3
2964-
""",
2965-
shortDesc = u"""""",
2966-
longDesc =
2967-
u"""
2968-
2969-
""",
2970-
)
2971-
29722959
forbidden(
29732960
label = "O_Orad",
29742961
group =
@@ -3029,42 +3016,3 @@
30293016
""",
30303017
)
30313018

3032-
forbidden(
3033-
label = "birad_singlet",
3034-
group =
3035-
"""
3036-
1 *1 [C,Si] u0 p1
3037-
""",
3038-
shortDesc = u"""""",
3039-
longDesc =
3040-
u"""
3041-
3042-
""",
3043-
)
3044-
3045-
forbidden(
3046-
label = "N_birad_singlet",
3047-
group =
3048-
"""
3049-
1 *1 N u0 p2
3050-
""",
3051-
shortDesc = u"""""",
3052-
longDesc =
3053-
u"""
3054-
3055-
""",
3056-
)
3057-
3058-
forbidden(
3059-
label = "quadrad_singlet",
3060-
group =
3061-
"""
3062-
1 *1 [C,Si] u0 p2
3063-
""",
3064-
shortDesc = u"""""",
3065-
longDesc =
3066-
u"""
3067-
3068-
""",
3069-
)
3070-

input/kinetics/families/H_Abstraction/groups.py

Lines changed: 0 additions & 52 deletions
Original file line numberDiff line numberDiff line change
@@ -6859,45 +6859,6 @@
68596859
"""
68606860
)
68616861

6862-
forbidden(
6863-
label = "OS_birad_singlet",
6864-
group =
6865-
"""
6866-
1 *3 [O,S] u0 p3
6867-
""",
6868-
shortDesc = u"""""",
6869-
longDesc =
6870-
u"""
6871-
6872-
""",
6873-
)
6874-
6875-
forbidden(
6876-
label = "birad_singlet",
6877-
group =
6878-
"""
6879-
1 *3 [C,Si] u0 p1
6880-
""",
6881-
shortDesc = u"""""",
6882-
longDesc =
6883-
u"""
6884-
6885-
""",
6886-
)
6887-
6888-
forbidden(
6889-
label = "N_birad_singlet",
6890-
group =
6891-
"""
6892-
1 *3 N u0 p2
6893-
""",
6894-
shortDesc = u"""""",
6895-
longDesc =
6896-
u"""
6897-
6898-
""",
6899-
)
6900-
69016862
forbidden(
69026863
label = "disprop1",
69036864
group =
@@ -6985,16 +6946,3 @@
69856946
""",
69866947
)
69876948

6988-
forbidden(
6989-
label = "quadrad_singlet",
6990-
group =
6991-
"""
6992-
1 *3 [C,Si] u0 p2
6993-
""",
6994-
shortDesc = u"""""",
6995-
longDesc =
6996-
u"""
6997-
6998-
""",
6999-
)
7000-

input/kinetics/families/Intra_R_Add_Endocyclic/groups.py

Lines changed: 0 additions & 52 deletions
Original file line numberDiff line numberDiff line change
@@ -2626,45 +2626,6 @@
26262626
"""
26272627
)
26282628

2629-
forbidden(
2630-
label = "OS_birad_singlet",
2631-
group =
2632-
"""
2633-
1 *1 [O,S] u0 p3
2634-
""",
2635-
shortDesc = u"""""",
2636-
longDesc =
2637-
u"""
2638-
2639-
""",
2640-
)
2641-
2642-
forbidden(
2643-
label = "birad_singlet",
2644-
group =
2645-
"""
2646-
1 *1 [C,Si] u0 p1
2647-
""",
2648-
shortDesc = u"""""",
2649-
longDesc =
2650-
u"""
2651-
2652-
""",
2653-
)
2654-
2655-
forbidden(
2656-
label = "N_birad_singlet",
2657-
group =
2658-
"""
2659-
1 *1 N u0 p2
2660-
""",
2661-
shortDesc = u"""""",
2662-
longDesc =
2663-
u"""
2664-
2665-
""",
2666-
)
2667-
26682629
forbidden(
26692630
label = "bond31",
26702631
group =
@@ -2693,16 +2654,3 @@
26932654
""",
26942655
)
26952656

2696-
forbidden(
2697-
label = "quadrad_singlet",
2698-
group =
2699-
"""
2700-
1 *1 [C,Si] u0 p2
2701-
""",
2702-
shortDesc = u"""""",
2703-
longDesc =
2704-
u"""
2705-
2706-
""",
2707-
)
2708-

input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py

Lines changed: 0 additions & 52 deletions
Original file line numberDiff line numberDiff line change
@@ -3155,45 +3155,6 @@
31553155
"""
31563156
)
31573157

3158-
forbidden(
3159-
label = "OS_birad_singlet",
3160-
group =
3161-
"""
3162-
1 *1 [O,S] u0 p3
3163-
""",
3164-
shortDesc = u"""""",
3165-
longDesc =
3166-
u"""
3167-
3168-
""",
3169-
)
3170-
3171-
forbidden(
3172-
label = "birad_singlet",
3173-
group =
3174-
"""
3175-
1 *1 [C,Si] u0 p1
3176-
""",
3177-
shortDesc = u"""""",
3178-
longDesc =
3179-
u"""
3180-
3181-
""",
3182-
)
3183-
3184-
forbidden(
3185-
label = "N_birad_singlet",
3186-
group =
3187-
"""
3188-
1 *1 N u0 p2
3189-
""",
3190-
shortDesc = u"""""",
3191-
longDesc =
3192-
u"""
3193-
3194-
""",
3195-
)
3196-
31973158
forbidden(
31983159
label = "bond21",
31993160
group =
@@ -3208,16 +3169,3 @@
32083169
""",
32093170
)
32103171

3211-
forbidden(
3212-
label = "quadrad_singlet",
3213-
group =
3214-
"""
3215-
1 *1 [C,Si] u0 p2
3216-
""",
3217-
shortDesc = u"""""",
3218-
longDesc =
3219-
u"""
3220-
3221-
""",
3222-
)
3223-

input/kinetics/families/Intra_R_Add_Exocyclic/groups.py

Lines changed: 0 additions & 52 deletions
Original file line numberDiff line numberDiff line change
@@ -2931,45 +2931,6 @@
29312931
"""
29322932
)
29332933

2934-
forbidden(
2935-
label = "OS_birad_singlet",
2936-
group =
2937-
"""
2938-
1 *1 [O,S] u0 p3
2939-
""",
2940-
shortDesc = u"""""",
2941-
longDesc =
2942-
u"""
2943-
2944-
""",
2945-
)
2946-
2947-
forbidden(
2948-
label = "birad_singlet",
2949-
group =
2950-
"""
2951-
1 *1 [C,Si] u0 p1
2952-
""",
2953-
shortDesc = u"""""",
2954-
longDesc =
2955-
u"""
2956-
2957-
""",
2958-
)
2959-
2960-
forbidden(
2961-
label = "N_birad_singlet",
2962-
group =
2963-
"""
2964-
1 *1 N u0 p2
2965-
""",
2966-
shortDesc = u"""""",
2967-
longDesc =
2968-
u"""
2969-
2970-
""",
2971-
)
2972-
29732934
forbidden(
29742935
label = "bond21",
29752936
group =
@@ -2997,16 +2958,3 @@
29972958
""",
29982959
)
29992960

3000-
forbidden(
3001-
label = "quadrad_singlet",
3002-
group =
3003-
"""
3004-
1 *1 [C,Si] u0 p2
3005-
""",
3006-
shortDesc = u"""""",
3007-
longDesc =
3008-
u"""
3009-
3010-
""",
3011-
)
3012-

input/kinetics/families/R_Addition_CSm/groups.py

Lines changed: 0 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -709,20 +709,6 @@
709709
"""
710710
)
711711

712-
forbidden(
713-
label = "CSm_triplet",
714-
group =
715-
"""
716-
1 *1 C u2 p0 {2,D}
717-
2 S u0 p2 {1,D}
718-
""",
719-
shortDesc = u"""""",
720-
longDesc =
721-
u"""
722-
723-
""",
724-
)
725-
726712
forbidden(
727713
label = "O2_birad",
728714
group =

0 commit comments

Comments
 (0)