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mjohnson541ssun30
mjohnson541
authored and
ssun30
committed
train R_Addition_MultipleBond_Disprop
1 parent 38ad017 commit a1f44f5

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Lines changed: 38 additions & 499 deletions

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‎input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py‎

Lines changed: 24 additions & 260 deletions
Original file line numberDiff line numberDiff line change
@@ -48,263 +48,27 @@
4848
label = "Root_6R->C",
4949
group =
5050
"""
51-
1 *4 R!H u0 {2,[S,D]} {3,S}
52-
2 *2 C u0 {1,[S,D]} {4,[D,T,B]}
53-
3 *5 C u0 {1,S} {5,[S,D]}
54-
4 *1 O u0 {2,[D,T,B]}
55-
5 *6 C u1 {3,[S,D]}
56-
6 *3 C u1
57-
""",
58-
kinetics = None,
59-
)
60-
61-
entry(
62-
index = 2,
63-
label = "Root_6R->C_1R!H->O",
64-
group =
65-
"""
66-
1 *4 O u0 {2,S} {3,S}
67-
2 *2 C u0 {1,S} {4,[D,T,B]}
68-
3 *5 C u0 {1,S} {5,S}
69-
4 *1 O u0 {2,[D,T,B]}
70-
5 *6 C u1 {3,S}
71-
6 *3 C u1
72-
""",
73-
kinetics = None,
74-
)
75-
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entry(
77-
index = 3,
78-
label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C",
79-
group =
80-
"""
8151
1 *4 O u0 r0 {2,S} {3,S}
82-
2 *2 C u0 r0 {1,S} {4,[D,T,B]} {7,[S,D,T,B,Q]}
52+
2 *2 C u0 r0 {1,S} {4,D}
8353
3 *5 C u0 r0 {1,S} {5,S}
84-
4 *1 O u0 r0 {2,[D,T,B]}
54+
4 *1 O u0 r0 {2,D}
8555
5 *6 C u1 r0 {3,S}
8656
6 *3 C u1 r0
87-
7 O ux {2,[S,D,T,B,Q]} {8,S}
88-
8 C u0 r0 {7,S}
8957
""",
9058
kinetics = None,
9159
)
9260

9361
entry(
94-
index = 4,
95-
label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C",
96-
group =
97-
"""
98-
1 *4 O u0 r0 {2,S} {3,S}
99-
2 *2 C u0 r0 {1,S} {4,[D,T,B]} {7,[S,D,T,B,Q]}
100-
3 *5 C u0 r0 {1,S} {5,S}
101-
4 *1 O u0 r0 {2,[D,T,B]}
102-
5 *6 C u1 r0 {3,S}
103-
6 *3 C u1 r0
104-
7 O ux {2,[S,D,T,B,Q]} {8,S}
105-
8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S}
106-
""",
107-
kinetics = None,
108-
)
109-
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entry(
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index = 5,
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label = "Root_6R->C_N-1R!H->O",
113-
group =
114-
"""
115-
1 *4 C u0 {2,[S,D]} {3,S}
116-
2 *2 C u0 {1,[S,D]} {4,D}
117-
3 *5 C u0 {1,S} {5,[S,D]}
118-
4 *1 O u0 {2,D}
119-
5 *6 C u1 {3,[S,D]}
120-
6 *3 C u1
121-
""",
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kinetics = None,
123-
)
124-
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entry(
126-
index = 6,
62+
index = 2,
12763
label = "Root_N-6R->C",
12864
group =
12965
"""
130-
1 *4 R!H u0 {2,[S,D]} {3,S}
131-
2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]}
132-
3 *5 R!H u0 {1,S} {5,[S,D]}
133-
4 *1 R!H u0 {2,[D,T,B]}
134-
5 *6 R!H u1 {3,[S,D]}
135-
6 *3 Li u1
136-
""",
137-
kinetics = None,
138-
)
139-
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entry(
141-
index = 7,
142-
label = "Root_N-6R->C_5R!H->O",
143-
group =
144-
"""
145-
1 *4 R!H u0 {2,[S,D]} {3,S}
146-
2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]}
147-
3 *5 R!H u0 {1,S} {5,[S,D]}
148-
4 *1 R!H u0 {2,[D,T,B]}
149-
5 *6 O u1 {3,[S,D]}
150-
6 *3 Li u1
151-
""",
152-
kinetics = None,
153-
)
154-
155-
entry(
156-
index = 8,
157-
label = "Root_N-6R->C_N-5R!H->O",
158-
group =
159-
"""
160-
1 *4 R!H u0 {2,[S,D]} {3,S}
161-
2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]}
162-
3 *5 R!H u0 {1,S} {5,[S,D]}
163-
4 *1 R!H u0 {2,[D,T,B]}
164-
5 *6 C u1 {3,[S,D]}
165-
6 *3 Li u1
166-
""",
167-
kinetics = None,
168-
)
169-
170-
entry(
171-
index = 9,
172-
label = "Root_N-6R->C_N-5R!H->O_3R!H->N",
173-
group =
174-
"""
175-
1 *4 R!H u0 r0 {2,S} {3,S}
176-
2 *2 R!H u0 r0 {1,S} {4,[D,T,B]}
177-
3 *5 N u0 r0 {1,S} {5,S}
178-
4 *1 R!H u0 r0 {2,[D,T,B]}
179-
5 *6 C u1 r0 {3,S}
180-
6 *3 Li u1 r0
181-
""",
182-
kinetics = None,
183-
)
184-
185-
entry(
186-
index = 10,
187-
label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N",
188-
group =
189-
"""
190-
1 *4 R!H u0 {2,[S,D]} {3,S}
191-
2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]}
192-
3 *5 C u0 {1,S} {5,[S,D]}
193-
4 *1 R!H u0 {2,[D,T,B]}
194-
5 *6 C u1 {3,[S,D]}
195-
6 *3 Li u1
196-
""",
197-
kinetics = None,
198-
)
199-
200-
entry(
201-
index = 11,
202-
label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R",
203-
group =
204-
"""
205-
1 *4 R!H u0 {2,S} {3,S}
206-
2 *2 R!H u0 {1,S} {4,D} {7,[S,D,T,B,Q]}
207-
3 *5 C u0 {1,S} {5,S}
208-
4 *1 O u0 {2,D}
209-
5 *6 C u1 {3,S}
210-
6 *3 Li u1
211-
7 O u0 {2,[S,D,T,B,Q]}
212-
""",
213-
kinetics = None,
214-
)
215-
216-
entry(
217-
index = 12,
218-
label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O",
219-
group =
220-
"""
221-
1 *4 O u0 {2,S} {3,S}
222-
2 *2 C u0 {1,S} {4,D} {7,[S,D,T,B,Q]}
223-
3 *5 C u0 {1,S} {5,S}
224-
4 *1 O u0 {2,D}
225-
5 *6 C u1 {3,S}
226-
6 *3 Li u1
227-
7 O u0 {2,[S,D,T,B,Q]}
228-
""",
229-
kinetics = None,
230-
)
231-
232-
entry(
233-
index = 13,
234-
label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C",
235-
group =
236-
"""
237-
1 *4 O u0 r0 {2,S} {3,S}
238-
2 *2 C u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]}
239-
3 *5 C u0 r0 {1,S} {5,S}
240-
4 *1 O u0 r0 {2,D}
241-
5 *6 C u1 r0 {3,S}
242-
6 *3 Li u1 r0
243-
7 O u0 r0 {2,[S,D,T,B,Q]} {8,S}
244-
8 C u0 r0 {7,S}
245-
""",
246-
kinetics = None,
247-
)
248-
249-
entry(
250-
index = 14,
251-
label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C",
252-
group =
253-
"""
254-
1 *4 O u0 r0 {2,S} {3,S}
255-
2 *2 C u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]}
256-
3 *5 C u0 r0 {1,S} {5,S}
257-
4 *1 O u0 r0 {2,D}
258-
5 *6 C u1 r0 {3,S}
259-
6 *3 Li u1 r0
260-
7 O u0 r0 {2,[S,D,T,B,Q]} {8,S}
261-
8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S}
262-
""",
263-
kinetics = None,
264-
)
265-
266-
entry(
267-
index = 15,
268-
label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O",
269-
group =
270-
"""
271-
1 *4 C u0 r0 {2,S} {3,S}
272-
2 *2 R!H u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]}
273-
3 *5 C u0 r0 {1,S} {5,S}
274-
4 *1 O u0 r0 {2,D}
275-
5 *6 C u1 r0 {3,S}
276-
6 *3 Li u1 r0
277-
7 O u0 r0 {2,[S,D,T,B,Q]}
278-
""",
279-
kinetics = None,
280-
)
281-
282-
entry(
283-
index = 16,
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label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O",
285-
group =
286-
"""
287-
1 *4 O u0 {2,[S,D]} {3,S}
288-
2 *2 C u0 {1,[S,D]} {4,[D,T,B]}
289-
3 *5 C u0 {1,S} {5,[S,D]}
290-
4 *1 R!H u0 {2,[D,T,B]}
291-
5 *6 C u1 {3,[S,D]}
292-
6 *3 Li u1
293-
""",
294-
kinetics = None,
295-
)
296-
297-
entry(
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index = 17,
299-
label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O",
300-
group =
301-
"""
302-
1 *4 C u0 {2,[S,D]} {3,S}
303-
2 *2 C u0 {1,[S,D]} {4,[D,T,B]}
304-
3 *5 C u0 {1,S} {5,[S,D]}
305-
4 *1 R!H u0 {2,[D,T,B]}
306-
5 *6 C u1 {3,[S,D]}
307-
6 *3 Li u1
66+
1 *4 O u0 r0 {2,S} {3,S}
67+
2 *2 C u0 r0 {1,S} {4,D}
68+
3 *5 C u0 r0 {1,S} {5,S}
69+
4 *1 O u0 r0 {2,D}
70+
5 *6 C u1 r0 {3,S}
71+
6 *3 [Li,H,P,Cl,Br,N,S,F,I,O,Si] u1 r0
30872
""",
30973
kinetics = None,
31074
)
@@ -313,22 +77,7 @@
31377
"""
31478
L1: Root
31579
L2: Root_6R->C
316-
L3: Root_6R->C_1R!H->O
317-
L4: Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C
318-
L4: Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C
319-
L3: Root_6R->C_N-1R!H->O
32080
L2: Root_N-6R->C
321-
L3: Root_N-6R->C_5R!H->O
322-
L3: Root_N-6R->C_N-5R!H->O
323-
L4: Root_N-6R->C_N-5R!H->O_3R!H->N
324-
L4: Root_N-6R->C_N-5R!H->O_N-3R!H->N
325-
L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R
326-
L6: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O
327-
L7: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C
328-
L7: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C
329-
L6: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O
330-
L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O
331-
L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O
33281
"""
33382
)
33483

@@ -346,3 +95,18 @@
34695
""",
34796
)
34897

98+
forbidden(
99+
label = "carbonaterad",
100+
group =
101+
"""
102+
1 *3 C u1 {2,S} {3,S} {4,S}
103+
2 O u0 {1,S}
104+
3 O u0 {1,S}
105+
4 O u0 {1,S}
106+
""",
107+
shortDesc = u"""""",
108+
longDesc =
109+
u"""
110+
111+
""",
112+
)

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