Merge Parq
#1
by
haydn-jones
- opened
README.md
CHANGED
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@@ -28,19 +28,4 @@ configs:
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path: data/val-*
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- split: test
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path: data/test-*
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license: mit
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tags:
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- chemistry
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- biology
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- medical
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size_categories:
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- 1B<n<10B
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---
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[ZINC20](https://zinc20.docking.org/) Dataset with [SELFIES](https://arxiv.org/abs/1905.13741) added. Any smile that could not be successfully converted was dropped from the dataset.
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Every tranch was downloaded, this is not the ~1B example ML subset from https://files.docking.org/zinc20-ML/.
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The dataset was entirely shuffled then split into 80%/10%/10% splits for train/val/test.
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A file vocab.csv is in the root of the reposity that contains all of the SELFIES tokens found in the data, with [START], [STOP], and [PAD] added.
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path: data/val-*
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- split: test
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path: data/test-*
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---
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vocab.csv
DELETED
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@@ -1,284 +0,0 @@
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| 1 |
-
token,index
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| 2 |
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[START],0
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| 3 |
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[STOP],1
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| 4 |
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[PAD],2
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| 5 |
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[#Branch1],3
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| 6 |
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[#Branch2],4
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| 7 |
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[#C-1],5
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| 8 |
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[#C],6
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| 9 |
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[#N+1],7
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| 10 |
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[#NH0],8
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| 11 |
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[#N],9
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| 12 |
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[#P],10
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| 13 |
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[#Ring1],11
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| 14 |
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[#Ring2],12
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| 15 |
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[#S],13
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| 16 |
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[-/Ring1],14
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| 17 |
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[-/Ring2],15
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| 18 |
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[-\Ring1],16
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[-\Ring2],17
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| 20 |
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[/123I],18
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| 21 |
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[/125I],19
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| 22 |
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[/131I],20
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| 23 |
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[/B-1],21
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[/B],22
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| 25 |
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[/Br],23
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| 26 |
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[/C+1],24
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[/C-1],25
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[/C@@H1],26
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[/C@@],27
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[/C@H1],28
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[/C@],29
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[/CH0],30
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| 33 |
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[/CH1-1],31
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[/CH1],32
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| 35 |
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[/CH2-1],33
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[/C],34
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| 37 |
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[/Cl],35
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| 38 |
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[/F+1],36
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[/F],37
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| 40 |
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[/I],38
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[/N+1],39
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| 42 |
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[/N@@+1],40
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[/NH0],41
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[/NH1],42
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[/N],43
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| 46 |
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[/O+1],44
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[/O-1],45
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[/OH0],46
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[/O],47
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| 50 |
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[/P+1],48
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| 51 |
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[/P@@H1],49
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[/P@@],50
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[/P@],51
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| 54 |
-
[/PH1],52
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[/P],53
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[/S+1],54
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[/S@+1],55
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[/S@@+1],56
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[/S@@],57
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[/S@],58
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[/SH1],59
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[/S],60
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[/SiH1],61
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[/SiH2],62
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[/SiH3],63
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[/Si],64
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[/Sn],65
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[11CH3],66
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-
[123I],67
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-
[124I],68
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-
[125I],69
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-
[127I],70
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-
[131I],71
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-
[135I],72
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-
[14CH2],73
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[14CH3],74
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[17F],75
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[17O],76
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[18F],77
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[18OH1],78
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[32P@@],79
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[32P@],80
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[32P],81
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[33P@],82
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[33P],83
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[35S],84
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[3H],85
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[76Br],86
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[=17O],87
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[=25O],88
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[=35S],89
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[=B],90
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[=Branch1],91
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[=Branch2],92
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[=CH0],93
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[=CH1],94
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[=C],95
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[=N+1],96
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[=N-1],97
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[=NH0],98
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[=NH1+1],99
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[=N],100
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[=O+1],101
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[=OH0],102
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[=O],103
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[=P+1],104
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[=P@@H1],105
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[=P@@],106
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[=P@H1],107
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[=P@],108
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[=PH0],109
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[=PH1],110
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[=PH2],111
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[=P],112
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[=Ring1],113
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[=Ring2],114
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[=S+1],115
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[=S@+1],116
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[=S@@+1],117
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[=S@@H1],118
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[=S@@],119
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[=S@],120
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[=SH1],121
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[=SH2],122
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[=S],123
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[=SiH1],124
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[=SiH2],125
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[=Si],126
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[=SnH1],127
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[=Sn],128
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[B-1],129
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[B@-1],130
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[B@@-1],131
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[B@@H1-1],132
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[B@H1-1],133
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[BH0],134
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[BH1-1],135
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[BH1],136
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[BH2-1],137
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[BH3-1],138
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[B],139
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[Br+1],140
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[Br+2],141
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[BrH0],142
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[Br],143
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[Branch1],144
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[Branch2],145
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[C+1],146
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[C-1],147
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[C@@H1],148
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[C@@],149
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[C@H1],150
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[C@],151
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[CH0],152
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[CH1+1],153
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[CH1-1],154
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[CH1],155
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[CH2+1],156
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[CH2-1],157
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[CH2],158
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[CH3],159
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[C],160
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[Cl+1],161
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[Cl+2],162
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[Cl+3],163
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[ClH0],164
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[Cl],165
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[F+1],166
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[FH0],167
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[F],168
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[I+1],169
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[I+3],170
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[I],171
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[N+1],172
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[N-1],173
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[N@+1],174
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[N@@+1],175
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[N@@H1+1],176
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[N@@],177
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[N@],178
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[NH0],179
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[NH1+1],180
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[NH1],181
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[NH2],182
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[N],183
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[O+1],184
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[O-1],185
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[OH0],186
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[OH1],187
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[O],188
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[P+1],189
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[P@+1],190
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[P@@+1],191
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[P@@H1],192
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[P@@],193
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[P@H1],194
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[P@],195
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[PH0],196
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[PH1],197
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[PH2],198
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[PH4],199
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[P],200
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[Ring1],201
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[Ring2],202
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[S+1],203
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[S@+1],204
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[S@@+1],205
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[S@@H1],206
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[S@@],207
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[S@H1],208
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[S@],209
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[SH0],210
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[SH1],211
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[SH2],212
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[SH3],213
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[S],214
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[Si-1],215
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[Si@@H1],216
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[Si@@],217
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[Si@H1],218
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[Si@],219
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[SiH1-1],220
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[SiH1],221
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[SiH2],222
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[SiH3],223
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[Si],224
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[Sn+1],225
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[Sn+2],226
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[Sn+3],227
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[Sn-1],228
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[Sn@@H1],229
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[SnH1],230
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[SnH2+1],231
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[SnH2],232
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[SnH3],233
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[SnH4+2],234
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[SnH6+3],235
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[Sn],236
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[\123I],237
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[\125I],238
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[\3H],239
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[\B-1],240
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[\B],241
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[\Br],242
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[\C+1],243
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[\C-1],244
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[\C@@H1],245
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[\C@@],246
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[\C@H1],247
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[\C@],248
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[\CH0],249
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[\CH1-1],250
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[\CH1],251
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[\CH2-1],252
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[\C],253
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[\Cl],254
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[\F],255
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[\I],256
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[\N+1],257
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[\NH0],258
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[\NH1],259
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[\N],260
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[\O-1],261
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[\OH1],262
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[\O],263
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[\P+1],264
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[\P@@H1],265
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[\P@@],266
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[\P@H1],267
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[\P@],268
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[\PH1],269
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[\P],270
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[\S+1],271
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[\S@+1],272
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[\S@@+1],273
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[\S@@],274
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[\S@],275
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[\SH1],276
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[\S],277
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[\SiH1],278
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[\SiH2],279
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[\SiH3],280
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[\Si],281
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[\Sn],282
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