Intra_RH_Add_Exocyclic accessibility 2

fixed radadd_intra and it’s sub-entries, added *4 labels/appropriate hydrogens to match backbone properly removed a Ct from radadd_intra_Ct to allow connection to backbone

Author: mjohnson541

input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py

@@ -43,7 +43,8 @@
     label = "radadd_intra",
     group = 
 """
-1 *1 R!H u0
+1 *1 R!H u0 {2,S}
+2 *4 H u0 {1,S}
 """,
     kinetics = None,
 )
@@ -1151,7 +1152,8 @@
     label = "radadd_intra_cs",
     group = 
 """
-1 *1 Cs u0
+1 *1 Cs u0 {2,S}
+2 *4 H u0 {1,S}
 """,
     kinetics = None,
 )
@@ -1162,7 +1164,7 @@
     group = 
 """
 1 *1 Cs u0 {2,S} {3,S}
-2    H  u0 {1,S}
+2 *4 H  u0 {1,S}
 3    H  u0 {1,S}
 """,
     kinetics = None,
@@ -1174,7 +1176,7 @@
     group = 
 """
 1 *1 Cs     u0 {2,S} {3,S} {4,S}
-2    H      u0 {1,S}
+2 *4 H      u0 {1,S}
 3    [Cs,O] u0 {1,S}
 4    H      u0 {1,S}
 """,
@@ -1187,7 +1189,7 @@
     group = 
 """
 1 *1 Cs            u0 {2,S} {3,S} {4,S}
-2    H             u0 {1,S}
+2 *4 H             u0 {1,S}
 3    [Cd,Ct,Cb,CO] u0 {1,S}
 4    H             u0 {1,S}
 """,
@@ -1200,7 +1202,7 @@
     group = 
 """
 1 *1 Cs     u0 {2,S} {3,S} {4,S}
-2    H      u0 {1,S}
+2 *4 H      u0 {1,S}
 3    [Cs,O] u0 {1,S}
 4    [Cs,O] u0 {1,S}
 """,
@@ -1213,7 +1215,7 @@
     group = 
 """
 1 *1 Cs            u0 {2,S} {3,S} {4,S}
-2    H             u0 {1,S}
+2 *4 H             u0 {1,S}
 3    [Cs,O]        u0 {1,S}
 4    [Cd,Ct,Cb,CO] u0 {1,S}
 """,
@@ -1226,7 +1228,7 @@
     group = 
 """
 1 *1 Cs            u0 {2,S} {3,S} {4,S}
-2    H             u0 {1,S}
+2 *4 H             u0 {1,S}
 3    [Cd,Ct,Cb,CO] u0 {1,S}
 4    [Cd,Ct,Cb,CO] u0 {1,S}
 """,
@@ -1238,7 +1240,8 @@
     label = "radadd_intra_O",
     group = 
 """
-1 *1 O u0
+1 *1 O u0 {2,S}
+2 *4 H u0 {1,S}
 """,
     kinetics = None,
 )
@@ -1248,7 +1251,8 @@
     label = "radadd_intra_Cb",
     group = 
 """
-1 *1 Cb u0
+1 *1 Cb u0 {2,S}
+2 *4 H u0 {1,S}
 """,
     kinetics = None,
 )
@@ -1259,7 +1263,7 @@
     group = 
 """
 1 *1 Cd u0 {2,S} {3,S}
-2    H  u0 {1,S}
+2 *4 H  u0 {1,S}
 3    R  u0 {1,S}
 """,
     kinetics = None,
@@ -1270,10 +1274,9 @@
     label = "radadd_intra_cdsingleH",
     group = 
 """
-1 *1 Cd u0 {2,S} {3,S} {4,D}
-2    H  u0 {1,S}
+1 *1 Cd u0 {2,S} {3,S}
+2 *4 H  u0 {1,S}
 3    H  u0 {1,S}
-4    Cd u0 {1,D}
 """,
     kinetics = None,
 )
@@ -1283,10 +1286,9 @@
     label = "radadd_intra_cdsingleNd",
     group = 
 """
-1 *1 Cd     u0 {2,S} {3,S} {4,D}
-2    H      u0 {1,S}
+1 *1 Cd     u0 {2,S} {3,S}
+2 *4 H      u0 {1,S}
 3    [Cs,O] u0 {1,S}
-4    Cd u0 {1,D}
 """,
     kinetics = None,
 )
@@ -1296,10 +1298,9 @@
     label = "radadd_intra_cdsingleDe",
     group = 
 """
-1 *1 Cd            u0 {2,S} {3,S} {4,D}
-2    H             u0 {1,S}
+1 *1 Cd            u0 {2,S} {3,S}
+2 *4 H             u0 {1,S}
 3    [Cd,Ct,Cb,CO] u0 {1,S}
-4    Cd u0 {1,D}
 """,
     kinetics = None,
 )
@@ -1310,7 +1311,7 @@
     group = 
 """
 1 *1 Cd  u0 {2,S} {3,D}
-2    H   u0 {1,S}
+2 *4 H   u0 {1,S}
 3    R!H u0 {1,D}
 """,
     kinetics = None,
@@ -1322,7 +1323,7 @@
     group = 
 """
 1 *1 CO u0 {2,S} {3,D}
-2    H  u0 {1,S}
+2 *4 H  u0 {1,S}
 3    O  u0 {1,D}
 """,
     kinetics = None,
@@ -1333,9 +1334,8 @@
     label = "radadd_intra_Ct",
     group = 
 """
-1 *1 Ct u0 {2,S} {3,T}
-2    H  u0 {1,S}
-3    Ct u0 {1,T}
+1 *1 Ct u0 {2,S}
+2 *4 H  u0 {1,S}
 """,
     kinetics = None,
 )