added Singlet_Carbene_Intra_Disprop autotree and rules

Author: davidfarinajr

input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py

@@ -2,17 +2,21 @@
 # encoding: utf-8
 
 name = "Singlet_Carbene_Intra_Disproportionation/groups"
-shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation"
-longDesc = u"""
+shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation"
+longDesc = """
 Reaction site *1 should always be a singlet in this family.
 """
 
-template(reactants=["singletcarbene_CH"], products=["CH_C_unsaturated"], ownReverse=False)
+template(reactants=["Root"], products=["CH_C_unsaturated"], ownReverse=False)
 
 reverse = "SingletCarbenefromMultipleBond"
+reversible = True
+
 reactantNum = 1
+
 productNum = 1
-reversible = True
+
+autoGenerated = True
 
 recipe(actions=[
     ['LOSE_PAIR', '*1', '1'],
@@ -25,307 +29,121 @@
 
 entry(
     index = 0,
-    label = "singletcarbene_CH",
+    label = "Root",
     group = 
 """
-1 *1 C u0 p1 c0 {2,[S,D]}
-2 *2 C u0 {1,[S,D]} {3,S}
-3 *3 [H,F1s,Cl1s,Br1s,I1s] u0 {2,S}
+1 *2 C        u0 {2,S} {3,[S,D]}
+2 *3 [H,Val7] u0 {1,S}
+3 *1 C        u0 p1 c0 {1,[S,D]}
 """,
     kinetics = None,
 )
 
 entry(
     index = 1,
-    label = "singletcarbene",
+    label = "Root_1C-inRing",
     group = 
 """
-1 *1 C u0 p1 c0
+1 *2 C u0 r1 {2,S} {3,[S,D]}
+2 *3 H u0 {1,S}
+3 *1 C u0 p1 c0 {1,[S,D]}
 """,
     kinetics = None,
 )
 
 entry(
     index = 2,
-    label = "CH",
+    label = "Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R_Ext-4R!H-R",
     group = 
 """
-1 *2 C u0 {2,S}
-2 *3 [H,Val7] u0 {1,S}
+1 *2 C   u0 r1 {2,S} {3,[S,D]} {4,[S,D,T,B,Q]}
+2 *3 H   u0 {1,S}
+3 *1 C   u0 p1 c0 r1 {1,[S,D]}
+4    C   ux r1 {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]}
+5    R!H ux {4,[S,D,T,B,Q]}
+6    R!H ux {4,[S,D,T,B,Q]}
 """,
     kinetics = None,
 )
 
 entry(
     index = 3,
-    label = "CVal7",
+    label = "Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C",
     group = 
 """
-1 *2 C u0 {2,S}
-2 *3 Val7 u0 {1,S}
+1 *2 C u0 r1 {2,S} {3,S} {4,S}
+2 *3 H u0 r0 {1,S}
+3 *1 C u0 p1 c0 r1 {1,S}
+4    C u0 r1 {1,S}
 """,
     kinetics = None,
 )
 
 entry(
     index = 4,
-    label = "CF",
+    label = "Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C",
     group = 
 """
-1 *2 C u0 {2,S}
-2 *3 F1s u0 {1,S}
+1 *2 C u0 r1 {2,S} {3,[S,D]} {4,[B,D,T,Q]}
+2 *3 H u0 {1,S}
+3 *1 C u0 p1 c0 {1,[S,D]}
+4    C ux {1,[B,D,T,Q]}
 """,
     kinetics = None,
 )
 
 entry(
     index = 5,
-    label = "CCl",
+    label = "Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H",
     group = 
 """
-1 *2 C u0 {2,S}
-2 *3 Cl1s u0 {1,S}
+1 *2 C u0 r1 {2,S} {3,[S,D]} {4,[B,D,T,Q]}
+2 *3 H u0 {1,S}
+3 *1 C u0 p1 c0 r1 {1,[S,D]} {5,[S,D,T,B,Q]}
+4    C ux r1 {1,[B,D,T,Q]}
+5    C ux r1 {3,[S,D,T,B,Q]} {6,S}
+6    C u0 r1 {5,S}
 """,
     kinetics = None,
 )
 
 entry(
     index = 6,
-    label = "CBr",
+    label = "Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H",
     group = 
 """
-1 *2 C u0 {2,S}
-2 *3 Br1s u0 {1,S}
+1 *2 C u0 r1 {2,S} {3,[S,D]} {4,[B,D,T,Q]}
+2 *3 H u0 {1,S}
+3 *1 C u0 p1 c0 r1 {1,[S,D]} {5,[S,D,T,B,Q]}
+4    C ux r1 {1,[B,D,T,Q]}
+5    C ux r1 {3,[S,D,T,B,Q]} {6,[B,D,T,Q]}
+6    C u0 r1 {5,[B,D,T,Q]}
 """,
     kinetics = None,
 )
 
 entry(
     index = 7,
-    label = "fulvene_backbone",
-    group = 
-"""
-1 *2 C u0 {2,S} {6,S} {7,S}
-2    C u0 {1,S} {3,S} {5,D}
-3    C u0 {2,S} {4,D}
-4    C u0 {3,D} {6,S}
-5    C u0 {2,D}
-6 *1 C u0 p1 c0 {1,S} {4,S}
-7 *3 [H,Val7] u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 8,
-    label = "benzene_backbone",
-    group = 
-"""
-1 *2 C u0 {2,S} {6,S} {7,S}
-2    C u0 {1,S} {3,D}
-3    C u0 {2,D} {4,S}
-4    C u0 {3,S} {5,D}
-5    C u0 {4,D} {6,S}
-6 *1 C u0 p1 c0 {1,S} {5,S}
-7 *3 [H,Val7] u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 9,
-    label = "CsJ2-C",
-    group = 
-"""
-1 *1 C u0 p1 c0 {2,S}
-2 *2 C u0 {1,S} {3,S}
-3 *3 [H,Val7] u0 {2,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 10,
-    label = "CdJ2=C",
-    group = 
-"""
-1 *1 C u0 p1 c0 {2,D}
-2 *2 C u0 {1,D} {3,S}
-3 *3 [H,Val7] u0 {2,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 11,
-    label = "CdJ2",
-    group = 
-"""
-1 *1 C2d u0 p1 c0
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 12,
-    label = "CsJ2H",
-    group = 
-"""
-1 *1 C2s u0 p1 c0 {2,S}
-2    [H,Val7]   u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 13,
-    label = "CsJ2C",
-    group = 
-"""
-1 *1 C2s u0 p1 c0 {2,S}
-2    C   u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 14,
-    label = "CsJ2(CsC)",
-    group = 
-"""
-1 *1 C2s u0 p1 c0 {2,S}
-2    Cs  u0 {1,S} {3,S}
-3    C   u0 {2,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 15,
-    label = "CsJ2(C=C)",
-    group = 
-"""
-1 *1 C2s u0 p1 c0 {2,S}
-2    Cd  u0 {1,S} {3,D}
-3    C   u0 {2,D}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 16,
-    label = "CdH2",
-    group = 
-"""
-1 *2 Cd u0 {2,S} {3,S}
-2 *3 [H,Val7]  u0 {1,S}
-3    [H,Val7]  u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 17,
-    label = "CdHC",
-    group = 
-"""
-1 *2 Cd u0 {2,S} {3,S}
-2 *3 [H,Val7]  u0 {1,S}
-3    C  u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 18,
-    label = "CH3",
-    group = 
-"""
-1 *2 Cs u0 {2,S} {3,S} {4,S}
-2 *3 [H,Val7]  u0 {1,S}
-3    [H,Val7]  u0 {1,S}
-4    [H,Val7]  u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 19,
-    label = "CH2(C)",
-    group = 
-"""
-1 *2 Cs u0 {2,S} {3,S} {4,S}
-2 *3 [H,Val7]  u0 {1,S}
-3    [H,Val7]  u0 {1,S}
-4    C  u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 20,
-    label = "CH2(C=C)",
-    group = 
-"""
-1 *2 Cs u0 {2,S} {3,S} {4,S}
-2 *3 [H,Val7]  u0 {1,S}
-3    [H,Val7]  u0 {1,S}
-4    Cd u0 {1,S} {5,D}
-5    C  u0 {4,D}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 21,
-    label = "CH(C)C",
-    group = 
-"""
-1 *2 Cs u0 {2,S} {3,S} {4,S}
-2 *3 [H,Val7]  u0 {1,S}
-3    C  u0 {1,S}
-4    C  u0 {1,S}
-""",
-    kinetics = None,
-)
-
-entry(
-    index = 22,
-    label = "CH=C",
+    label = "Root_N-1C-inRing",
     group = 
 """
-1 *2 Cd u0 {2,S} {3,D}
-2 *3 [H,Val7]  u0 {1,S}
-3    C  u0 {1,D}
+1 *2 C        u0 r0 {2,S} {3,S}
+2 *3 [H,Val7] u0 r0 {1,S}
+3 *1 C        u0 p1 c0 {1,S}
 """,
     kinetics = None,
 )
 
 tree(
 """
-L1: singletcarbene_CH
-    L2: fulvene_backbone
-    L2: benzene_backbone
-    L2: CsJ2-C
-    L2: CdJ2=C
-L1: singletcarbene
-    L2: CdJ2
-    L2: CsJ2H
-    L2: CsJ2C
-        L3: CsJ2(CsC)
-        L3: CsJ2(C=C)
-L1: CH
-    L2: CVal7
-        L3: CF
-        L3: CCl
-        L3: CBr
-    L2: CdH2
-    L2: CdHC
-    L2: CH3
-    L2: CH2(C)
-        L3: CH2(C=C)
-    L2: CH(C)C
-    L2: CH=C
+L1: Root
+    L2: Root_1C-inRing
+        L3: Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R_Ext-4R!H-R
+        L3: Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C
+        L3: Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C
+            L4: Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H
+            L4: Root_1C-inRing_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H
+    L2: Root_N-1C-inRing
 """
 )