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Intra add #148

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60e5d10
Add forbidden groups to intra_R_Add_Endocyclic
nyee Nov 15, 2016
4d1723d
Added 3 forbidden groups to Intra_R_add_Exocyclilc
zjburas Nov 13, 2016
b2ac853
Add R10 and R11 group to Intra_R_Add_Exocyclic
nyee Nov 17, 2016
22a258f
Add backbone groups to Intra_R_Addition_Exocyclic for polycyclic form…
nyee Nov 17, 2016
7f7209a
fixup! Add forbidden groups to intra_R_Add_Endocyclic
nyee Nov 18, 2016
8508636
Added one more forbidden ring group to Intra_R_Add_Endo family:
zjburas Nov 19, 2016
fc2ba2a
Forbid a radical either 1 or 3 carbons away from a phenyl side group
zjburas Nov 28, 2016
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242 changes: 241 additions & 1 deletion input/kinetics/families/Intra_R_Add_Endocyclic/groups.py
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Original file line number Diff line number Diff line change
Expand Up @@ -28,7 +28,7 @@
entry(
index = 2,
label = "multiplebond_intra",
group =
group =
"""
1 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,[D,T]}
2 *3 [Cd,Ct,Od,Sd,Cdd,N] u0 {1,[D,T]}
Expand Down Expand Up @@ -2654,3 +2654,243 @@
""",
)

forbidden(
label = "mb_intra_Rxc3",
group =
"""
1 *2 R!H u0 {2,[D,T]} {3,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 *5 R!H ux {2,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_Rxc4",
group =
"""
1 *2 R!H u0 {2,[D,T]} {4,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]}
4 *5 R!H ux {3,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_Rxc5",
group =
"""
1 *2 R!H u0 {2,[D,T]} {5,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 *5 R!H ux {4,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_Rxc6",
group =
"""
1 *2 R!H u0 {2,[D,T]} {6,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[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 *5 R!H ux {5,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_Rxc7",
group =
"""
1 *2 R!H u0 {2,[D,T]} {7,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[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 *5 R!H ux {6,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_Rxc8",
group =
"""
1 *2 R!H u0 {2,[D,T]} {8,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[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 *5 R!H ux {7,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_R1c3_beta",
group =
"""
1 *2 R!H u0 {2,[D,T]} {3,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 *4 R!H ux {2,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_R1c4_beta",
group =
"""
1 *2 R!H u0 {2,[D,T]} {4,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]}
4 *4 R!H ux {3,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_R1c5_beta",
group =
"""
1 *2 R!H u0 {2,[D,T]} {5,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]}
4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
5 *4 R!H ux {4,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_R1c6_beta",
group =
"""
1 *2 R!H u0 {2,[D,T]} {6,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[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 *4 R!H ux {5,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_R1c7_beta",
group =
"""
1 *2 R!H u0 {2,[D,T]} {7,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[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 *4 R!H ux {6,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_R1c8_beta",
group =
"""
1 *2 R!H u0 {2,[D,T]} {8,[S,D,T,B]}
2 *3 R!H u0 {1,[D,T]} {3,[S,D,T,B]}
3 R!H ux {2,[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 *4 R!H ux {7,[S,D,T,B]} {1,[S,D,T,B]}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)

forbidden(
label = "mb_intra_Rxc6_aromatic",
group =
"""
1 *2 R!H u0 {2,D} {6,S}
2 *3 R!H u0 {1,D} {3,S}
3 R!H ux {2,S} {4,D}
4 R!H ux {3,D} {5,S}
5 R!H ux {4,S} {6,D}
6 R!H ux {5,D} {1,S}
""",
shortDesc = u"""""",
longDesc =
u"""
If we allow cyclics in both this family and Intra_R_Add_Exocyclic then we will get unwanted
duplicate reactions. Therefore, we forbid all cyclics in this family.
""",
)
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