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mjohnson541nyee
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Intra_RH_Add_Endocyclic accessibility
-rearrangement of entries to pass accessibility tests -combination of the radadd_intra_cdsingle and radadd_intra_cddouble branches into one branch -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 cca89f7 commit 19317d8

1 file changed

Lines changed: 10 additions & 50 deletions

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  • input/kinetics/families/Intra_RH_Add_Endocyclic

input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py

Lines changed: 10 additions & 50 deletions
Original file line numberDiff line numberDiff line change
@@ -1188,50 +1188,14 @@
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}
1197-
2 *4 H u0 {1,S}
1198-
3 H u0 {1,S}
1199-
""",
1200-
kinetics = None,
1201-
)
1202-
1203-
entry(
1204-
index = 191,
1205-
label = "radadd_intra_cdsingleNd",
1206-
group =
1207-
"""
1208-
1 *1 Cd u0 {2,S} {3,S}
1209-
2 *4 H u0 {1,S}
1210-
3 [Cs,O] u0 {1,S}
1211-
""",
1212-
kinetics = None,
1213-
)
1214-
1215-
entry(
1216-
index = 192,
1217-
label = "radadd_intra_cdsingleDe",
1218-
group =
1219-
"""
1220-
1 *1 Cd u0 {2,S} {3,S}
1221-
2 *4 H u0 {1,S}
1222-
3 [Cd,Ct,Cb,CO] u0 {1,S}
1223-
""",
1224-
kinetics = None,
1225-
)
1226-
12271191
entry(
12281192
index = 193,
12291193
label = "radadd_intra_cddouble",
12301194
group =
12311195
"""
1232-
1 *1 Cd u0 {2,S} {3,D}
1233-
2 *4 H u0 {1,S}
1234-
3 Cd u0 {1,D}
1196+
1 *1 Cd u0 {2,S} {3,D}
1197+
2 *4 H u0 {1,S}
1198+
3 R!H u0 {1,D}
12351199
""",
12361200
kinetics = None,
12371201
)
@@ -1253,9 +1217,8 @@
12531217
label = "radadd_intra_Ct",
12541218
group =
12551219
"""
1256-
1 *1 Ct u0 {2,S} {3,T}
1220+
1 *1 Ct u0 {2,S}
12571221
2 *4 H u0 {1,S}
1258-
3 Ct u0 {1,T}
12591222
""",
12601223
kinetics = None,
12611224
)
@@ -1279,8 +1242,8 @@
12791242
L2: R6
12801243
L3: R6_RSR
12811244
L4: R6_SSR
1282-
L5: R6_SSS
12831245
L5: R6_SSM
1246+
L5: R6_SSS
12841247
L4: R6_DSR
12851248
L5: R6_DSS
12861249
L5: R6_DSM
@@ -1326,23 +1289,20 @@
13261289
L3: R7_SBBS
13271290
L1: multiplebond_intra
13281291
L2: doublebond_intra_2H
1329-
L3: doublebond_intra_2H_pri
1330-
L3: doublebond_intra_2H_secNd
13311292
L3: doublebond_intra_2H_secDe
1293+
L3: doublebond_intra_2H_secNd
1294+
L3: doublebond_intra_2H_pri
13321295
L1: radadd_intra
13331296
L2: radadd_intra_cs
1334-
L3: radadd_intra_cs2H
1335-
L4: radadd_intra_csHHNd
1336-
L4: radadd_intra_csHHDe
13371297
L3: radadd_intra_csNdNd
13381298
L3: radadd_intra_csNdDe
13391299
L3: radadd_intra_csDeDe
1300+
L3: radadd_intra_cs2H
1301+
L4: radadd_intra_csHHNd
1302+
L4: radadd_intra_csHHDe
13401303
L2: radadd_intra_O
13411304
L2: radadd_intra_Cb
13421305
L2: radadd_intra_cdsingle
1343-
L3: radadd_intra_cdsingleH
1344-
L3: radadd_intra_cdsingleNd
1345-
L3: radadd_intra_cdsingleDe
13461306
L2: radadd_intra_cddouble
13471307
L2: radadd_intra_CO
13481308
L2: radadd_intra_Ct

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