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mjohnson541nyee
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Intra_RH_Add_Endocyclic accessibility 2
fixed radadd_intra and it’s sub-entries by adding in the *4 hydrogens, also removed a Ct from radadd_intra_Ct to allow connection to backbone
1 parent 2ac15b0 commit 30d1637

1 file changed

Lines changed: 1 addition & 44 deletions

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  • input/kinetics/families/Intra_RH_Add_Endocyclic

input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py

Lines changed: 1 addition & 44 deletions
Original file line numberDiff line numberDiff line change
@@ -1188,45 +1188,6 @@
11881188
kinetics = None,
11891189
)
11901190

1191-
entry(
1192-
index = 190,
1193-
label = "radadd_intra_cdsingleH",
1194-
group =
1195-
"""
1196-
1 *1 Cd u0 {2,S} {3,S} {4,D}
1197-
2 *4 H u0 {1,S}
1198-
3 H u0 {1,S}
1199-
4 Cd u0 {1,D}
1200-
""",
1201-
kinetics = None,
1202-
)
1203-
1204-
entry(
1205-
index = 191,
1206-
label = "radadd_intra_cdsingleNd",
1207-
group =
1208-
"""
1209-
1 *1 Cd u0 {2,S} {3,S} {4,D}
1210-
2 *4 H u0 {1,S}
1211-
3 [Cs,O] u0 {1,S}
1212-
4 Cd u0 {1,D}
1213-
""",
1214-
kinetics = None,
1215-
)
1216-
1217-
entry(
1218-
index = 192,
1219-
label = "radadd_intra_cdsingleDe",
1220-
group =
1221-
"""
1222-
1 *1 Cd u0 {2,S} {3,S} {4,D}
1223-
2 *4 H u0 {1,S}
1224-
3 [Cd,Ct,Cb,CO] u0 {1,S}
1225-
4 Cd u0 {1,D}
1226-
""",
1227-
kinetics = None,
1228-
)
1229-
12301191
entry(
12311192
index = 193,
12321193
label = "radadd_intra_cddouble",
@@ -1256,9 +1217,8 @@
12561217
label = "radadd_intra_Ct",
12571218
group =
12581219
"""
1259-
1 *1 Ct u0 {2,S} {3,T}
1220+
1 *1 Ct u0 {2,S}
12601221
2 *4 H u0 {1,S}
1261-
3 Ct u0 {1,T}
12621222
""",
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kinetics = None,
12641224
)
@@ -1343,9 +1303,6 @@
13431303
L2: radadd_intra_O
13441304
L2: radadd_intra_Cb
13451305
L2: radadd_intra_cdsingle
1346-
L3: radadd_intra_cdsingleH
1347-
L3: radadd_intra_cdsingleNd
1348-
L3: radadd_intra_cdsingleDe
13491306
L2: radadd_intra_cddouble
13501307
L2: radadd_intra_CO
13511308
L2: radadd_intra_Ct

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