All SMIRKS patterns in OpenFF 1.0.0 Parsley forcefield
- Josh Fass (Deactivated)
I found it helpful to print out and stare at all of the SMIRKS patterns in the OpenFF 1 Parsley forcefield, to get a sense of what sort of characteristics are most frequently used.
0: [#1:1]-[*:2]
1: [#6X4:1]-[#6X4:2]
2: [#6X4:1]-[#6X3:2]
3: [#6X4:1]-[#6X3:2]=[#8X1+0]
4: [#6X3:1]-[#6X3:2]
5: [#6X3:1]:[#6X3:2]
6: [#6X3:1]=[#6X3:2]
7: [#6:1]-[#7:2]
8: [#6X3:1]-[#7X3:2]
9: [#6X4:1]-[#7X3:2]-[#6X3]=[#8X1+0]
10: [#6X3:1](=[#8X1+0])-[#7X3:2]
11: [#6X3:1]-[#7X2:2]
12: [#6X3:1]:[#7X2,#7X3+1:2]
13: [#6X3:1]=[#7X2,#7X3+1:2]
14: [#6:1]-[#8:2]
15: [#6X4:1]-[#8X2H0:2]
16: [#6X3:1]-[#8X2:2]
17: [#6X3:1]-[#8X2H1:2]
18: [#6X3a:1]-[#8X2H0:2]
19: [#6X3:1](=[#8X1])-[#8X2H0:2]
20: [#6:1]=[#8X1+0,#8X2+1:2]
21: [#6X3:1](~[#8X1])~[#8X1:2]
22: [#6X3:1]~[#8X2+1:2]~[#6X3]
23: [#6X2:1]-[#6:2]
24: [#6X2:1]-[#6X4:2]
25: [#6X2:1]=[#6X3:2]
26: [#6:1]#[#7:2]
27: [#6X2:1]#[#6X2:2]
28: [#6X2:1]-[#8X2:2]
29: [#6X2:1]-[#7:2]
30: [#6X2:1]=[#7:2]
31: [#16:1]=[#6:2]
32: [#6X2:1]=[#16:2]
33: [#7:1]-[#7:2]
34: [#7X3:1]-[#7X2:2]
35: [#7X2:1]-[#7X2:2]
36: [#7:1]:[#7:2]
37: [#7:1]=[#7:2]
38: [#7:1]#[#7:2]
39: [#7:1]-[#8X2:2]
40: [#7:1]~[#8X1:2]
41: [#8X2:1]-[#8X2:2]
42: [#16:1]-[#6:2]
43: [#16:1]-[#1:2]
44: [#16:1]-[#16:2]
45: [#16:1]-[#9:2]
46: [#16:1]-[#17:2]
47: [#16:1]-[#35:2]
48: [#16:1]-[#53:2]
49: [#16X2,#16X1-1,#16X3+1:1]-[#6X4:2]
50: [#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]
51: [#16X2:1]-[#7:2]
52: [#16X2:1]-[#8X2:2]
53: [#16X2:1]=[#8X1,#7X2:2]
54: [#16X4,#16X3!+1:1]-[#6:2]
55: [#16X4,#16X3:1]~[#7:2]
56: [#16X4,#16X3:1]-[#8X2:2]
57: [#16X4,#16X3:1]~[#8X1:2]
58: [#15:1]-[#1:2]
59: [#15:1]~[#6:2]
60: [#15:1]-[#7:2]
61: [#15:1]=[#7:2]
62: [#15:1]~[#8X2:2]
63: [#15:1]~[#8X1:2]
64: [#16:1]-[#15:2]
65: [#15:1]=[#16X1:2]
66: [#6:1]-[#9:2]
67: [#6X4:1]-[#9:2]
68: [#6:1]-[#17:2]
69: [#6X4:1]-[#17:2]
70: [#6:1]-[#35:2]
71: [#6X4:1]-[#35:2]
72: [#6:1]-[#53:2]
73: [#6X4:1]-[#53:2]
74: [#7:1]-[#9:2]
75: [#7:1]-[#17:2]
76: [#7:1]-[#35:2]
77: [#7:1]-[#53:2]
78: [#15:1]-[#9:2]
79: [#15:1]-[#17:2]
80: [#15:1]-[#35:2]
81: [#15:1]-[#53:2]
82: [#6X4:1]-[#1:2]
83: [#6X3:1]-[#1:2]
84: [#6X2:1]-[#1:2]
85: [#7:1]-[#1:2]
86: [#8:1]-[#1:2]
87: [*:1]~[#6X4:2]-[*:3]
88: [#1:1]-[#6X4:2]-[#1:3]
89: [*;r3:1]1~;@[*;r3:2]~;@[*;r3:3]1
90: [*;r3:1]~;@[*;r3:2]~;!@[*:3]
91: [*:1]~;!@[*;r3:2]~;!@[*:3]
92: [#1:1]-[*;r3:2]~;!@[*:3]
93: [#6r4:1]-;@[#6r4:2]-;@[#6r4:3]
94: [!#1:1]-[#6r4:2]-;!@[!#1:3]
95: [!#1:1]-[#6r4:2]-;!@[#1:3]
96: [*:1]~[#6X3:2]~[*:3]
97: [#1:1]-[#6X3:2]~[*:3]
98: [#1:1]-[#6X3:2]-[#1:3]
99: [*;r6:1]~;@[*;r5:2]~;@[*;r5;x2:3]
100: [*:1]~;!@[*;X3;r5:2]~;@[*;r5:3]
101: [#8X1:1]~[#6X3:2]~[#8:3]
102: [*:1]~[#6X2:2]~[*:3]
103: [*:1]~[#7X2:2]~[*:3]
104: [*:1]-[#7X4,#7X3,#7X2-1:2]-[*:3]
105: [#1:1]-[#7X4,#7X3,#7X2-1:2]-[*:3]
106: [*:1]~[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]~[*:3]
107: [#1:1]-[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]-[*:3]
108: [*:1]~[#7X2+0:2]~[*:3]
109: [#1:1]-[#7X2+0:2]~[*:3]
110: [#6,#7,#8:1]-[#7X3:2](~[#8X1])~[#8X1:3]
111: [#8X1:1]~[#7X3:2]~[#8X1:3]
112: [*:1]~[#7X2:2]~[#7X1:3]
113: [*:1]-[#8:2]-[*:3]
114: [#6X3,#7:1]~;@[#8;r:2]~;@[#6X3,#7:3]
115: [*:1]-[#8X2+1:2]=[*:3]
116: [*:1]~[#16X4:2]~[*:3]
117: [*:1]-[#16X4,#16X3+0:2]-[*:3]
118: [*:1]~[#16X3$(*~[#8X1,#7X2]):2]~[*:3]
119: [*:1]~[#16X2,#16X3+1:2]~[*:3]
120: [*:1]=[#16X2:2]=[*:3]
121: [*:1]=[#16X2:2]=[#8:3]
122: [#6X3:1]-[#16X2:2]-[#6X3:3]
123: [#6X3:1]-[#16X2:2]-[#6X4:3]
124: [#6X3:1]-[#16X2:2]-[#1:3]
125: [*:1]~[#15:2]~[*:3]
126: [*:1]-[#6X4:2]-[#6X4:3]-[*:4]
127: [#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]
128: [#1:1]-[#6X4:2]-[#6X4:3]-[#1:4]
129: [#1:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]
130: [#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]
131: [#9:1]-[#6X4:2]-[#6X4:3]-[#9:4]
132: [#17:1]-[#6X4:2]-[#6X4:3]-[#17:4]
133: [#35:1]-[#6X4:2]-[#6X4:3]-[#35:4]
134: [#1:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]
135: [#1:1]-[#6X4:2]-[#6X4:3]-[#9:4]
136: [#1:1]-[#6X4:2]-[#6X4:3]-[#17:4]
137: [#1:1]-[#6X4:2]-[#6X4:3]-[#35:4]
138: [*:1]-[#6X4:2]-[#6X4;r3:3]-[*:4]
139: [*:1]-[#6X4:2]-[#6X4;r3:3]-[#6X4;r3:4]
140: [*:1]-[#6X4;r3:2]-@[#6X4;r3:3]-[*:4]
141: [#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4]
142: [*:1]~[#6X3:2]-[#6X4:3]-[*:4]
143: [*:1]-[#6X4:2]-[#6X3:3]=[*:4]
144: [#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4]
145: [#1:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]
146: [#6X3:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]
147: [#7X3:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]
148: [#6X4:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]
149: [#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#1:4]
150: [#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X4,#7X3:4]
151: [#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X3$(*-[#6X3,#6X2]):4]
152: [*:1]-[#6X4;r3:2]-[#6X3:3]~[*:4]
153: [#6X4:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]
154: [#1:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]
155: [#6X3:1]-[#6X4;r3:2]-[#6X3:3]-[#7X3:4]
156: [#6X3:1]-[#6X4;r3:2]-[#6X3:3]=[#8X1:4]
157: [#6X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]
158: [#7X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]
159: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]~[#6X3:4]
160: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#6X3;r6:4]
161: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]-;@[#6X3;r5:4]
162: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]=;@[#6X3;r5:4]
163: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#6X4:4]
164: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#7X2;r6:4]
165: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#7X2:4]
166: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#8X2:4]
167: [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#8X1:4]
168: [*:1]~[#6X3:2]-[#6X3:3]~[*:4]
169: [*:1]~[#6X3:2]:[#6X3:3]~[*:4]
170: [*:1]-,:[#6X3:2]=[#6X3:3]-,:[*:4]
171: [#6X4:1]-[#6X3:2]=[#6X3:3]-[#6X4:4]
172: [*:1]~[#6X3:2]-[#6X3$(*=[#8,#16,#7]):3]~[*:4]
173: [#6X3:1]=[#6X3:2]-[#6X3:3]=[#8X1:4]
174: [*:1]~[#7a:2]:[#6a:3]~[*:4]
175: [*:1]-[#6X4:2]-[#7X4:3]-[*:4]
176: [*:1]-[#6X4:2]-[#7X3:3]-[*:4]
177: [#6X4:1]-[#6X4:2]-[#7X4,#7X3:3]-[#6X4:4]
178: [#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]
179: [#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]
180: [!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]
181: [!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]
182: [*:1]-[#7X4:2]-[#6X3:3]~[*:4]
183: [*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]
184: [*:1]-[#6X4:2]-[#7X3$(*~[#8X1]):3]~[#8X1:4]
185: [#6X3:1]-[#7X3:2]-[#6X4:3]-[#6X3:4]
186: [#6X4:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]=[#8,#16,#7]
187: [#8X2H0:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]
188: [#6X3:1]-[#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]
189: [*:1]~[#7X2:2]-[#6X4:3]-[*:4]
190: [#6X3:1]=[#7X2,#7X3+1:2]-[#6X4:3]-[#1:4]
191: [#6X3:1]=[#7X2,#7X3+1:2]-[#6X4:3]-[#6X3,#6X4:4]
192: [*:1]~[#7X3,#7X2-1:2]-[#6X3:3]~[*:4]
193: [*:1]~[#7X3,#7X2-1:2]-!@[#6X3:3]~[*:4]
194: [#1:1]-[#7X3:2]-[#6X3:3]=[#8,#16,#7:4]
195: [*:1]-[#7X3;r5:2]-@[#6X3;r5:3]~[*:4]
196: [#8X1:1]~[#7X3:2]~[#6X3:3]~[*:4]
197: [*:1]=[#7X2,#7X3+1:2]-[#6X3:3]-[*:4]
198: [*:1]=[#7X2,#7X3+1:2]-[#6X3:3]=,:[*:4]
199: [*:1]~[#7X2,#7X3$(*~[#8X1]):2]:[#6X3:3]~[*:4]
200: [#6X3:1]:[#7X2:2]:[#6X3:3]:[#6X3:4]
201: [*:1]-,:[#6X3:2]=[#7X2:3]-[*:4]
202: [*:1]-[#7X3+1:2]=,:[#6X3:3]-,:[*:4]
203: [#16X4,#16X3+0:1]-[#7X2:2]=[#6X3:3]-[#7X3:4]
204: [#16X4,#16X3+0:1]-[#7X2:2]=[#6X3:3]-[#16X2,#16X3+1:4]
205: [#7X2:1]~[#7X2:2]-[#6X3:3]~[#6X3:4]
206: [#7X2:1]~[#7X2:2]-[#6X4:3]-[#6X3:4]
207: [#7X2:1]~[#7X2:2]-[#6X4:3]~[#1:4]
208: [*:1]-[#6X4:2]-[#8X2:3]-[#1:4]
209: [#6X4:1]-[#6X4:2]-[#8X2H1:3]-[#1:4]
210: [*:1]-[#6X4:2]-[#8X2H0:3]-[*:4]
211: [#6X4:1]-[#6X4:2]-[#8X2H0:3]-[#6X4:4]
212: [#6X4:1]-[#6X4:2]-[#8X2:3]-[#6X3:4]
213: [#6X4:1]-[#8X2:2]-[#6X4:3]-[#8X2:4]
214: [#6X4:1]-[#8X2:2]-[#6X4:3]-[#7X3:4]
215: [#6X3:1]-[#8X2:2]-[#6X4;r3:3]-@[#6X4;r3:4]
216: [#6X3:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4]
217: [#1:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4]
218: [#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4:4]
219: [#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4;r3:4]
220: [*:1]~[#6X3:2]-[#8X2:3]-[*:4]
221: [*:1]~[#6X3:2]-[#8X2:3]-[#1:4]
222: [*:1]~[#6X3:2](=[#8,#16,#7])-[#8X2H0:3]-[*:4]
223: [*:1]~[#6X3:2](=[#8,#16,#7])-[#8:3]-[#1:4]
224: [#1:1]-[#8X2:2]-[#6X3:3]=[#8X1:4]
225: [#8,#16,#7:1]=[#6X3:2]-[#8X2H0:3]-[#6X4:4]
226: [*:1]-[#8X2:2]@[#6X3:3]~[*:4]
227: [*:1]-[#8X2+1:2]=[#6X3:3]-[*:4]
228: [*:1]=[#8X2+1:2]-[#6:3]~[*:4]
229: [*:1]~[#16:2]=,:[#6:3]~[*:4]
230: [*:1]-[#16X2,#16X3+1:2]-[#6:3]~[*:4]
231: [*:1]-[#16X2,#16X3+1:2]-[#6:3]-[#1:4]
232: [#6X3:1]-@[#16X2,#16X1-1,#16X3+1:2]-@[#6X3,#7X2;r5:3]=@[#6,#7;r5:4]
233: [*:1]~[#16X4,#16X3!+1:2]-[#6X4:3]-[*:4]
234: [#6X4:1]-[#16X4,#16X3+0:2]-[#6X4:3]-[#1:4]
235: [#6X4:1]-[#16X4,#16X3+0:2]-[#6X4:3]~[#6X4:4]
236: [*:1]~[#16X4,#16X3+0:2]-[#6X3:3]~[*:4]
237: [#6:1]-[#16X4,#16X3+0:2]-[#6X3:3]~[*:4]
238: [*:1]~[#15:2]-[#6:3]-[*:4]
239: [*:1]~[#15:2]-[#6X3:3]~[*:4]
240: [*:1]-[#8:2]-[#8:3]-[*:4]
241: [*:1]-[#8:2]-[#8H1:3]-[*:4]
242: [*:1]~[#8X2:2]-[#7:3]~[*:4]
243: [*:1]-[#8X2r5:2]-;@[#7X3r5:3]~[*:4]
244: [*:1]-[#8X2r5:2]-;@[#7X2r5:3]~[*:4]
245: [*:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[*:4]
246: [#1:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]
247: [#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]
248: [#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#6X4:4]
249: [*:1]-[#7X4,#7X3:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]
250: [*:1]-[#7X3$(*-[#6X3,#6X2]):2]-[#7X3$(*-[#6X3,#6X2]):3]-[*:4]
251: [*:1]-[#7X3$(*-[#6X3,#6X2])r5:2]-@[#7X3$(*-[#6X3,#6X2])r5:3]~[*:4]
252: [*:1]@[#7X2:2]@[#7X2:3]@[#7X2,#6X3:4]
253: [*:1]~[#7X2:2]-[#7X3:3]~[*:4]
254: [*:1]=[#7X2:2]-[#7X2:3]=[*:4]
255: [*:1]~[#7X2:2]=,:[#7X2:3]~[*:4]
256: [*:1]~[#7X3+1:2]=,:[#7X2:3]~[*:4]
257: [*:1]-[#16X2,#16X3+1:2]-[!#6:3]~[*:4]
258: [*:1]~[#16X4,#16X3+0:2]-[#7:3]~[*:4]
259: [#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]
260: [#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]
261: [#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]
262: [#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]
263: [#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]
264: [#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]
265: [#6X3:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]
266: [#6X4:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]
267: [#8X1:1]~[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]
268: [#8X1:1]~[#16X4,#16X3+0:2]-[#7X3:3]-[#7X2:4]
269: [*:1]~[#16X4,#16X3+0:2]=,:[#7X2:3]-,:[*:4]
270: [#6X4:1]-[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]
271: [#8X1:1]~[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]
272: [*:1]~[#16X4,#16X3+0:2]-[#8X2:3]-[*:4]
273: [*:1]-[#16X2,#16X3+1:2]-[#16X2,#16X3+1:3]-[*:4]
274: [*:1]-[#8X2:2]-[#15:3]~[*:4]
275: [#8X2:1]-[#15:2]-[#8X2:3]-[#6X4:4]
276: [*:1]~[#7X3:2]-[#15:3]~[*:4]
277: [*:1]-[#7:2]-[#15:3]=[*:4]
278: [#6X3:1]-[#7:2]-[#15:3]=[*:4]
279: [*:1]~[#7:2]=[#15:3]~[*:4]
280: [*:1]-[*:2]#[*:3]-[*:4]
281: [*:1]~[*:2]-[*:3]#[*:4]
282: [*:1]~[*:2]=[#6,#7,#16,#15;X2:3]=[*:4]
283: [*:1]~[#6X3:2](~[*:3])~[*:4]
284: [*:1]~[#6X3:2](~[#8X1:3])~[#8:4]
285: [*:1]~[#7X3$(*~[#6X3]):2](~[*:3])~[*:4]
286: [*:1]~[#6X3:2](=[#7X2,#7X3+1:3])~[#7:4]
287: [#1:1]
288: [#1:1]-[#6X4]
289: [#1:1]-[#6X4]-[#7,#8,#9,#16,#17,#35]
290: [#1:1]-[#6X4](-[#7,#8,#9,#16,#17,#35])-[#7,#8,#9,#16,#17,#35]
291: [#1:1]-[#6X4](-[#7,#8,#9,#16,#17,#35])(-[#7,#8,#9,#16,#17,#35])-[#7,#8,#9,#16,#17,#35]
292: [#1:1]-[#6X4]~[*+1,*+2]
293: [#1:1]-[#6X3]
294: [#1:1]-[#6X3]~[#7,#8,#9,#16,#17,#35]
295: [#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35]
296: [#1:1]-[#6X2]
297: [#1:1]-[#7]
298: [#1:1]-[#8]
299: [#1:1]-[#16]
300: [#6:1]
301: [#6X2:1]
302: [#6X4:1]
303: [#8:1]
304: [#8X2H0+0:1]
305: [#8X2H1+0:1]
306: [#7:1]
307: [#16:1]
308: [#15:1]
309: [#9:1]
310: [#17:1]
311: [#35:1]
312: [#53:1]
313: [#3+1:1]
314: [#11+1:1]
315: [#19+1:1]
316: [#37+1:1]
317: [#55+1:1]
318: [#9X0-1:1]
319: [#17X0-1:1]
320: [#35X0-1:1]
321: [#53X0-1:1]