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sevyharrissevyharris
committed
refitted family tree
1 parent 09d6ea6 commit 9f17b5b

2 files changed

Lines changed: 107 additions & 108 deletions

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‎input/kinetics/families/CO_Disproportionation/groups.py‎

Lines changed: 48 additions & 49 deletions
Original file line numberDiff line numberDiff line change
@@ -19,11 +19,10 @@
1919
reverse = "CO_Addition"
2020
reversible = True
2121

22+
autoGenerated = True
2223
reactantNum = 2
2324
productNum = 2
2425

25-
autoGenerated = True
26-
2726
recipe(actions=[
2827
['FORM_BOND', '*1', 1, '*4'],
2928
['BREAK_BOND', '*3', 1, '*4'],
@@ -68,7 +67,7 @@
6867
1 *3 C u1 p0 c0 {2,S} {3,D}
6968
2 *4 H u0 p0 c0 {1,S}
7069
3 *2 O u0 p2 c0 {1,D}
71-
4 *1 [S,C,P,Si,F,H,I,Br,Cl,O] u[1,2,3,4]
70+
4 *1 [P,Br,Cl,C,O,Si,H,S,F,I] u[1,2,3,4]
7271
""",
7372
kinetics = None,
7473
)
@@ -107,8 +106,8 @@
107106
1 *3 C u1 p0 c0 {2,S} {3,D}
108107
2 *4 H u0 p0 c0 {1,S}
109108
3 *2 O u0 p2 c0 {1,D}
110-
4 *1 [C,O] u[1,2,3,4] {5,[S,D,T,B]}
111-
5 R!H ux {4,[S,D,T,B]}
109+
4 *1 [C,O] u[1,2,3,4] {5,[S,D,T,B,Q]}
110+
5 R!H ux {4,[S,D,T,B,Q]}
112111
""",
113112
kinetics = None,
114113
)
@@ -121,8 +120,8 @@
121120
1 *3 C u1 p0 c0 {2,S} {3,D}
122121
2 *4 H u0 p0 c0 {1,S}
123122
3 *2 O u0 p2 c0 {1,D}
124-
4 *1 [C,O] u[1,2,3,4] {5,[S,D,T,B]}
125-
5 C ux {4,[S,D,T,B]}
123+
4 *1 [C,O] u[1,2,3,4] {5,[S,D,T,B,Q]}
124+
5 C ux {4,[S,D,T,B,Q]}
126125
""",
127126
kinetics = None,
128127
)
@@ -135,9 +134,9 @@
135134
1 *3 C u1 p0 c0 r0 {2,S} {3,D}
136135
2 *4 H u0 p0 c0 r0 {1,S}
137136
3 *2 O u0 p2 c0 r0 {1,D}
138-
4 *1 [C,O] u[1,2,3,4] r0 {5,[S,D,T,B]} {6,[S,D,T,B]}
139-
5 C u0 {4,[S,D,T,B]}
140-
6 R!H ux {4,[S,D,T,B]}
137+
4 *1 [C,O] u[1,2,3,4] r0 {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]}
138+
5 C u0 {4,[S,D,T,B,Q]}
139+
6 R!H ux {4,[S,D,T,B,Q]}
141140
""",
142141
kinetics = None,
143142
)
@@ -179,8 +178,8 @@
179178
2 *4 H u0 p0 c0 {1,S}
180179
3 *2 O u0 p2 c0 {1,D}
181180
4 *1 C u[1,2,3,4] {5,S}
182-
5 C ux {4,S} {6,[S,D,T,B]}
183-
6 R!H ux {5,[S,D,T,B]}
181+
5 C ux {4,S} {6,[S,D,T,B,Q]}
182+
6 R!H ux {5,[S,D,T,B,Q]}
184183
""",
185184
kinetics = None,
186185
)
@@ -221,57 +220,43 @@
221220
1 *3 C u1 p0 c0 {2,S} {3,D}
222221
2 *4 H u0 p0 c0 {1,S}
223222
3 *2 O u0 p2 c0 {1,D}
224-
4 *1 [C,O] u[1,2,3,4] {5,[S,D,T,B]}
225-
5 [S,N,P,Si,F,I,Br,Cl,O] ux {4,[S,D,T,B]}
223+
4 *1 [C,O] u[1,2,3,4] {5,[S,D,T,B,Q]}
224+
5 [P,Br,Cl,O,Si,S,N,F,I] ux {4,[S,D,T,B,Q]}
226225
""",
227226
kinetics = None,
228227
)
229228

230229
entry(
231230
index = 14,
232-
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->N",
233-
group =
234-
"""
235-
1 *3 C u1 p0 c0 r0 {2,S} {3,D}
236-
2 *4 H u0 p0 c0 r0 {1,S}
237-
3 *2 O u0 p2 c0 r0 {1,D}
238-
4 *1 [C,O] u[1,2,3,4] r0 {5,[S,D,T,B]}
239-
5 N ux {4,[S,D,T,B]}
240-
""",
241-
kinetics = None,
242-
)
243-
244-
entry(
245-
index = 15,
246-
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N",
231+
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O",
247232
group =
248233
"""
249234
1 *3 C u1 p0 c0 {2,S} {3,D}
250235
2 *4 H u0 p0 c0 {1,S}
251236
3 *2 O u0 p2 c0 {1,D}
252-
4 *1 [C,O] u[1,2,3,4] {5,[S,D,T,B]}
253-
5 O ux {4,[S,D,T,B]}
237+
4 *1 [C,O] u[1,2,3,4] {5,[S,D,T,B,Q]}
238+
5 O ux {4,[S,D,T,B,Q]}
254239
""",
255240
kinetics = None,
256241
)
257242

258243
entry(
259-
index = 16,
260-
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N_4CO->C",
244+
index = 15,
245+
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C",
261246
group =
262247
"""
263248
1 *3 C u1 p0 c0 {2,S} {3,D}
264249
2 *4 H u0 p0 c0 {1,S}
265250
3 *2 O u0 p2 c0 {1,D}
266-
4 *1 C u[1,2,3,4] {5,[S,D,T,B]}
267-
5 O u0 {4,[S,D,T,B]}
251+
4 *1 C u[1,2,3,4] {5,[S,D,T,B,Q]}
252+
5 O u0 {4,[S,D,T,B,Q]}
268253
""",
269254
kinetics = None,
270255
)
271256

272257
entry(
273-
index = 17,
274-
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N_4CO->C_Sp-5O-4C",
258+
index = 16,
259+
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_Sp-5O-4C",
275260
group =
276261
"""
277262
1 *3 C u1 p0 c0 r0 {2,S} {3,D}
@@ -284,8 +269,8 @@
284269
)
285270

286271
entry(
287-
index = 18,
288-
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N_4CO->C_N-Sp-5O-4C",
272+
index = 17,
273+
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_N-Sp-5O-4C",
289274
group =
290275
"""
291276
1 *3 C u1 p0 c0 r0 {2,S} {3,D}
@@ -298,15 +283,29 @@
298283
)
299284

300285
entry(
301-
index = 19,
302-
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-4CO->C",
286+
index = 18,
287+
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C",
303288
group =
304289
"""
305290
1 *3 C u1 p0 c0 {2,S} {3,D}
306291
2 *4 H u0 p0 c0 {1,S}
307292
3 *2 O u0 p2 c0 {1,D}
308-
4 *1 O u1 {5,[S,D,T,B]}
309-
5 O ux r0 {4,[S,D,T,B]}
293+
4 *1 O u1 {5,[S,D,T,B,Q]}
294+
5 O ux r0 {4,[S,D,T,B,Q]}
295+
""",
296+
kinetics = None,
297+
)
298+
299+
entry(
300+
index = 19,
301+
label = "Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->O",
302+
group =
303+
"""
304+
1 *3 C u1 p0 c0 r0 {2,S} {3,D}
305+
2 *4 H u0 p0 c0 r0 {1,S}
306+
3 *2 O u0 p2 c0 r0 {1,D}
307+
4 *1 [C,O] u[1,2,3,4] r0 {5,[S,D,T,B,Q]}
308+
5 N ux {4,[S,D,T,B,Q]}
310309
""",
311310
kinetics = None,
312311
)
@@ -353,12 +352,12 @@
353352
L7: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_N-4CO->C
354353
L6: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_N-Sp-5C-4CO
355354
L5: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C
356-
L6: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->N
357-
L6: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N
358-
L7: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N_4CO->C
359-
L8: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N_4CO->C_Sp-5O-4C
360-
L8: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N_4CO->C_N-Sp-5O-4C
361-
L7: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-4CO->C
355+
L6: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O
356+
L7: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C
357+
L8: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_Sp-5O-4C
358+
L8: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_N-Sp-5O-4C
359+
L7: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C
360+
L6: Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_N-5BrClFINOPSSi->O
362361
L4: Root_N-4R->N_N-4BrCClFHIOPSSi->H_4CO->C
363362
L4: Root_N-4R->N_N-4BrCClFHIOPSSi->H_N-4CO->C
364363
"""

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