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mjohnson541nyee
mjohnson541
authored and
nyee
committed
Reorganization of the Ketoenol group
the tree is now broken up from one tree for R1=R2-O-R4 into trees for R1, R2 and R4 respectively (with an additional one level backbone tree), the rules have been sorted into the new tree structure
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lines changed

‎input/kinetics/families/ketoenol/groups.py‎

Lines changed: 93 additions & 182 deletions
Original file line numberDiff line numberDiff line change
@@ -19,299 +19,210 @@
1919
])
2020

2121
entry(
22-
index = 1,
23-
label = "R_ROR",
24-
group =
22+
index = 19,
23+
label = 'R1_doublebond',
24+
group =
2525
"""
26-
1 *1 R u0 {2,D}
27-
2 *2 R u0 {1,D} {3,S}
28-
3 *3 O u0 {2,S} {4,S}
29-
4 *4 R u0 {3,S}
26+
1 *1 R u0
3027
""",
3128
kinetics = None,
3229
)
3330

3431
entry(
35-
index = 2,
36-
label = "C_COH",
37-
group =
32+
index = 20,
33+
label = 'R2_doublebond',
34+
group =
3835
"""
39-
1 *1 C u0 {2,D}
40-
2 *2 C u0 {1,D} {3,S}
41-
3 *3 O u0 {2,S} {4,S}
42-
4 *4 H u0 {3,S}
36+
1 *2 R u0
4337
""",
4438
kinetics = None,
4539
)
4640

47-
entry(
48-
index = 3,
49-
label = "Cds/H2_Cds/ROH",
50-
group =
41+
entry(
42+
index = 21,
43+
label = 'R_O',
44+
group =
5145
"""
52-
1 *1 C u0 {2,D} {5,S} {6,S}
53-
2 *2 C u0 {1,D} {3,S} {7,S}
54-
3 *3 O u0 {2,S} {4,S}
55-
4 *4 H u0 {3,S}
56-
5 H u0 {1,S}
57-
6 H u0 {1,S}
58-
7 R u0 {2,S}
46+
1 *4 R u0
5947
""",
6048
kinetics = None,
61-
)
49+
)
6250

6351
entry(
64-
index = 4,
65-
label = "Cds/H2_Cds/HOH",
52+
index = 1,
53+
label = "R_ROR",
6654
group =
6755
"""
68-
1 *1 C u0 {2,D} {5,S} {6,S}
69-
2 *2 C u0 {1,D} {3,S} {7,S}
56+
1 *1 R u0 {2,D}
57+
2 *2 R u0 {1,D} {3,S}
7058
3 *3 O u0 {2,S} {4,S}
71-
4 *4 H u0 {3,S}
72-
5 H u0 {1,S}
73-
6 H u0 {1,S}
74-
7 H u0 {2,S}
59+
4 *4 R u0 {3,S}
7560
""",
7661
kinetics = None,
7762
)
7863

7964
entry(
80-
index = 5,
81-
label = "Cds/H2_Cds/CsOH",
65+
index = 22,
66+
label = "R_O_H",
8267
group =
8368
"""
84-
1 *1 C u0 {2,D} {5,S} {6,S}
85-
2 *2 C u0 {1,D} {3,S} {7,S}
86-
3 *3 O u0 {2,S} {4,S}
87-
4 *4 H u0 {3,S}
88-
5 H u0 {1,S}
89-
6 H u0 {1,S}
90-
7 Cs u0 {2,S}
69+
1 *4 H u0
9170
""",
9271
kinetics = None,
9372
)
9473

9574
entry(
96-
index = 6,
97-
label = "Cds/CsH_Cds/ROH",
75+
index = 23,
76+
label = "R_O_R",
9877
group =
9978
"""
100-
1 *1 C u0 {2,D} {5,S} {6,S}
101-
2 *2 C u0 {1,D} {3,S} {7,S}
102-
3 *3 O u0 {2,S} {4,S}
103-
4 *4 H u0 {3,S}
104-
5 Cs u0 {1,S}
105-
6 H u0 {1,S}
106-
7 R u0 {2,S}
79+
1 *4 R!H u0
10780
""",
10881
kinetics = None,
10982
)
11083

11184
entry(
112-
index = 7,
113-
label = "Cds/CsH_Cds/HOH",
85+
index = 34,
86+
label = "R_O_C",
11487
group =
11588
"""
116-
1 *1 C u0 {2,D} {5,S} {6,S}
117-
2 *2 C u0 {1,D} {3,S} {7,S}
118-
3 *3 O u0 {2,S} {4,S}
119-
4 *4 H u0 {3,S}
120-
5 Cs u0 {1,S}
121-
6 H u0 {1,S}
122-
7 H u0 {2,S}
89+
1 *4 C u0
12390
""",
12491
kinetics = None,
12592
)
12693

12794
entry(
128-
index = 8,
129-
label = "Cds/CsH_Cds/CsOH",
95+
index = 24,
96+
label = "R1_doublebond_CH2",
13097
group =
13198
"""
132-
1 *1 C u0 {2,D} {5,S} {6,S}
133-
2 *2 C u0 {1,D} {3,S} {7,S}
134-
3 *3 O u0 {2,S} {4,S}
135-
4 *4 H u0 {3,S}
136-
5 Cs u0 {1,S}
137-
6 H u0 {1,S}
138-
7 Cs u0 {2,S}
99+
1 *1 C u0 {2,S} {3,S}
100+
2 H u0 {1,S}
101+
3 H u0 {1,S}
139102
""",
140103
kinetics = None,
141104
)
142105

143106
entry(
144-
index = 9,
145-
label = "Cds/CsCs_Cds/ROH",
107+
index = 25,
108+
label = "R1_doublebond_CHR",
146109
group =
147110
"""
148-
1 *1 C u0 {2,D} {5,S} {6,S}
149-
2 *2 C u0 {1,D} {3,S} {7,S}
150-
3 *3 O u0 {2,S} {4,S}
151-
4 *4 H u0 {3,S}
152-
5 Cs u0 {1,S}
153-
6 Cs u0 {1,S}
154-
7 R u0 {2,S}
111+
1 *1 C u0 {2,S} {3,S}
112+
2 R!H u0 {1,S}
113+
3 H u0 {1,S}
155114
""",
156115
kinetics = None,
157116
)
158117

159118
entry(
160-
index = 10,
161-
label = "Cds/CsCs_Cds/HOH",
119+
index = 26,
120+
label = "R1_doublebond_S",
162121
group =
163122
"""
164-
1 *1 C u0 {2,D} {5,S} {6,S}
165-
2 *2 C u0 {1,D} {3,S} {7,S}
166-
3 *3 O u0 {2,S} {4,S}
167-
4 *4 H u0 {3,S}
168-
5 Cs u0 {1,S}
169-
6 Cs u0 {1,S}
170-
7 H u0 {2,S}
123+
1 *1 S u0
171124
""",
172125
kinetics = None,
173126
)
174127

175128
entry(
176-
index = 11,
177-
label = "Cds/CsCs_Cds/CsOH",
129+
index = 27,
130+
label = "R1_doublebond_CHCH3",
178131
group =
179132
"""
180-
1 *1 C u0 {2,D} {5,S} {6,S}
181-
2 *2 C u0 {1,D} {3,S} {7,S}
182-
3 *3 O u0 {2,S} {4,S}
183-
4 *4 H u0 {3,S}
184-
5 Cs u0 {1,S}
185-
6 Cs u0 {1,S}
186-
7 Cs u0 {2,S}
133+
1 *1 C u0 {2,S} {3,S}
134+
2 C u0 {1,S} {4,S} {5,S} {6,S}
135+
3 H u0 {1,S}
136+
4 H u0 {2,S}
137+
5 H u0 {2,S}
138+
6 H u0 {2,S}
187139
""",
188140
kinetics = None,
189141
)
190142

191143
entry(
192-
index = 12,
193-
label = "C_COC",
144+
index = 28,
145+
label = "R2_doublebond_Cs",
194146
group =
195147
"""
196-
1 *1 C u0 {2,D}
197-
2 *2 C u0 {1,D} {3,S}
198-
3 *3 O u0 {2,S} {4,S}
199-
4 *4 C u0 {3,S}
148+
1 *2 C u0 {2,S}
149+
2 Cs u0 {1,S}
200150
""",
201151
kinetics = None,
202152
)
203153

204154
entry(
205-
index = 13,
206-
label = "S_COH",
155+
index = 29,
156+
label = "R2_doublebond_H",
207157
group =
208158
"""
209-
1 *1 S u0 {2,D}
210-
2 *2 C u0 {1,D} {3,S}
211-
3 *3 O u0 {2,S} {4,S}
212-
4 *4 H u0 {3,S}
159+
1 *2 C u0 {2,S}
160+
2 H u0 {1,S}
213161
""",
214162
kinetics = None,
215163
)
216164

217165
entry(
218-
index = 14,
219-
label = "S_Cds/HOH",
166+
index = 31,
167+
label = "R2_doublebond_CH3",
220168
group =
221169
"""
222-
1 *1 S u0 {2,D}
223-
2 *2 C u0 {1,D} {3,S} {5,S}
224-
3 *3 O u0 {2,S} {4,S}
225-
4 *4 H u0 {3,S}
170+
1 *2 C u0 {2,S}
171+
2 Cs u0 {1,S} {3,S} {4,S} {5,S}
172+
3 H u0 {2,S}
173+
4 H u0 {2,S}
226174
5 H u0 {2,S}
227175
""",
228176
kinetics = None,
229177
)
230178

231179
entry(
232-
index = 15,
233-
label = "S_Cds/CsOH",
234-
group =
235-
"""
236-
1 *1 S u0 {2,D}
237-
2 *2 C u0 {1,D} {3,S} {5,S}
238-
3 *3 O u0 {2,S} {4,S}
239-
4 *4 H u0 {3,S}
240-
5 Cs u0 {2,S}
241-
""",
242-
kinetics = None,
243-
)
244-
245-
entry(
246-
index = 16,
247-
label = "S_Cds/CH3OH",
180+
index = 32,
181+
label = "R2_doublebond_CsC",
248182
group =
249183
"""
250-
1 *1 S u0 {2,D}
251-
2 *2 C u0 {1,D} {3,S} {5,S}
252-
3 *3 O u0 {2,S} {4,S}
253-
4 *4 H u0 {3,S}
254-
5 Cs u0 {2,S} {6,S} {7,S} {8,S}
255-
6 H u0 {5,S}
256-
7 H u0 {5,S}
257-
8 H u0 {5,S}
184+
1 *2 C u0 {2,S}
185+
2 Cs u0 {1,S} {3,S}
186+
3 C u0 {2,S}
258187
""",
259188
kinetics = None,
260189
)
261190

262191
entry(
263-
index = 17,
264-
label = "S_Cds/CH2CH3OH",
192+
index = 33,
193+
label = "R2_doublebond_CH2CH3",
265194
group =
266195
"""
267-
1 *1 S u0 {2,D}
268-
2 *2 C u0 {1,D} {3,S} {5,S}
269-
3 *3 O u0 {2,S} {4,S}
270-
4 *4 H u0 {3,S}
271-
5 Cs u0 {2,S} {6,S} {7,S} {8,S}
272-
6 Cs u0 {5,S} {9,S} {10,S} {11,S}
273-
7 H u0 {5,S}
274-
8 H u0 {5,S}
275-
9 H u0 {6,S}
276-
10 H u0 {6,S}
277-
11 H u0 {6,S}
278-
""",
279-
kinetics = None,
280-
)
281-
282-
entry(
283-
index = 18,
284-
label = "S_COC",
285-
group =
286-
"""
287-
1 *1 S u0 {2,D}
288-
2 *2 C u0 {1,D} {3,S}
289-
3 *3 O u0 {2,S} {4,S}
290-
4 *4 C u0 {3,S}
196+
1 *2 C u0 {2,S}
197+
2 Cs u0 {1,S} {3,S} {4,S} {5,S}
198+
3 Cs u0 {2,S} {6,S} {7,S} {8,S}
199+
4 H u0 {2,S}
200+
5 H u0 {2,S}
201+
6 H u0 {3,S}
202+
7 H u0 {3,S}
203+
8 H u0 {3,S}
291204
""",
292205
kinetics = None,
293206
)
294207

295208
tree(
296209
"""
297210
L1: R_ROR
298-
L2: C_COH
299-
L3: Cds/H2_Cds/ROH
300-
L4: Cds/H2_Cds/HOH
301-
L4: Cds/H2_Cds/CsOH
302-
L3: Cds/CsH_Cds/ROH
303-
L4: Cds/CsH_Cds/HOH
304-
L4: Cds/CsH_Cds/CsOH
305-
L3: Cds/CsCs_Cds/ROH
306-
L4: Cds/CsCs_Cds/HOH
307-
L4: Cds/CsCs_Cds/CsOH
308-
L2: C_COC
309-
L2: S_COH
310-
L3: S_Cds/HOH
311-
L3: S_Cds/CsOH
312-
L4: S_Cds/CH3OH
313-
L4: S_Cds/CH2CH3OH
314-
L2: S_COC
211+
L1: R1_doublebond
212+
L2: R1_doublebond_CH2
213+
L2: R1_doublebond_CHR
214+
L3: R1_doublebond_CHCH3
215+
L2: R1_doublebond_S
216+
L1: R2_doublebond
217+
L2: R2_doublebond_H
218+
L2: R2_doublebond_Cs
219+
L3: R2_doublebond_CH3
220+
L3: R2_doublebond_CsC
221+
L4: R2_doublebond_CH2CH3
222+
L1: R_O
223+
L2: R_O_H
224+
L2: R_O_R
225+
L3: R_O_C
315226
"""
316227
)
317228

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