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add datasets and remove some files not needed.

v0.1
jajupmochi 6 years ago
parent
123391d3a1
commit
132e295bb9
100 changed files with 1985 additions and 7 deletions
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  1. +7
    -7
      .gitignore
  2. BIN
      datasets/Alkane/alkane_dataset.tar.gz
  3. +150
    -0
      datasets/Alkane/dataset.ds
  4. +150
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      datasets/Alkane/dataset_boiling_point_names.txt
  5. +3
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      datasets/Alkane/molecule001.ct
  6. +5
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      datasets/Alkane/molecule002.ct
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      datasets/Alkane/molecule003.ct
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      datasets/Alkane/molecule004.ct
  9. +9
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      datasets/Alkane/molecule005.ct
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      datasets/Alkane/molecule006.ct
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      datasets/Alkane/molecule007.ct
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      datasets/Alkane/molecule008.ct
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      datasets/Alkane/molecule009.ct
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      datasets/Alkane/molecule010.ct
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      datasets/Alkane/molecule011.ct
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      datasets/Alkane/molecule012.ct
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      datasets/Alkane/molecule013.ct
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      datasets/Alkane/molecule014.ct
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      datasets/Alkane/molecule015.ct
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      datasets/Alkane/molecule016.ct
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      datasets/Alkane/molecule017.ct
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      datasets/Alkane/molecule018.ct
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      datasets/Alkane/molecule019.ct
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      datasets/Alkane/molecule020.ct
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      datasets/Alkane/molecule021.ct
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      datasets/Alkane/molecule022.ct
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      datasets/Alkane/molecule023.ct
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      datasets/Alkane/molecule024.ct
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      datasets/Alkane/molecule025.ct
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      datasets/Alkane/molecule026.ct
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      datasets/Alkane/molecule027.ct
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      datasets/Alkane/molecule028.ct
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      datasets/Alkane/molecule029.ct
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      datasets/Alkane/molecule030.ct
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      datasets/Alkane/molecule031.ct
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      datasets/Alkane/molecule032.ct
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      datasets/Alkane/molecule033.ct
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      datasets/Alkane/molecule034.ct
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      datasets/Alkane/molecule035.ct
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      datasets/Alkane/molecule036.ct
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      datasets/Alkane/molecule037.ct
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      datasets/Alkane/molecule038.ct
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      datasets/Alkane/molecule039.ct
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      datasets/Alkane/molecule040.ct
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      datasets/Alkane/molecule041.ct
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      datasets/Alkane/molecule042.ct
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      datasets/Alkane/molecule043.ct
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      datasets/Alkane/molecule044.ct
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      datasets/Alkane/molecule045.ct
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      datasets/Alkane/molecule046.ct
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      datasets/Alkane/molecule047.ct
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      datasets/Alkane/molecule048.ct
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      datasets/Alkane/molecule049.ct
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      datasets/Alkane/molecule050.ct
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      datasets/Alkane/molecule051.ct
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      datasets/Alkane/molecule052.ct
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      datasets/Alkane/molecule053.ct
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      datasets/Alkane/molecule054.ct
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      datasets/Alkane/molecule055.ct
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      datasets/Alkane/molecule056.ct
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      datasets/Alkane/molecule057.ct
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      datasets/Alkane/molecule058.ct
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      datasets/Alkane/molecule059.ct
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      datasets/Alkane/molecule060.ct
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      datasets/Alkane/molecule061.ct
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      datasets/Alkane/molecule062.ct
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      datasets/Alkane/molecule063.ct
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      datasets/Alkane/molecule064.ct
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      datasets/Alkane/molecule065.ct
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      datasets/Alkane/molecule066.ct
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      datasets/Alkane/molecule067.ct
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      datasets/Alkane/molecule069.ct
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      datasets/Alkane/molecule071.ct
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      datasets/Alkane/molecule075.ct
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      datasets/Alkane/molecule095.ct
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      datasets/Alkane/molecule096.ct

+ 7
- 7
.gitignore View File

@@ -2,13 +2,13 @@
.ipynb_checkpoints
datasets/*
!datasets/ds.py
!datasets/Alkane/*
!datasets/acyclic/*
!datasets/MAO/*
!datasets/PAH/*
!datasets/MUTAG/*
!datasets/Letter-med/*
!datasets/ENZYMES_txt/*
!datasets/Alkane/
!datasets/acyclic/
!datasets/MAO/
!datasets/PAH/
!datasets/MUTAG/
!datasets/Letter-med/
!datasets/ENZYMES_txt/
notebooks/results/*
notebooks/check_gm/*
notebooks/test_parallel/*


BIN
datasets/Alkane/alkane_dataset.tar.gz View File


+ 150
- 0
datasets/Alkane/dataset.ds View File

@@ -0,0 +1,150 @@
molecule001.ct
molecule002.ct
molecule003.ct
molecule004.ct
molecule005.ct
molecule006.ct
molecule007.ct
molecule008.ct
molecule009.ct
molecule010.ct
molecule011.ct
molecule012.ct
molecule013.ct
molecule014.ct
molecule015.ct
molecule016.ct
molecule017.ct
molecule018.ct
molecule019.ct
molecule020.ct
molecule021.ct
molecule022.ct
molecule023.ct
molecule024.ct
molecule025.ct
molecule026.ct
molecule027.ct
molecule028.ct
molecule029.ct
molecule030.ct
molecule031.ct
molecule032.ct
molecule033.ct
molecule034.ct
molecule035.ct
molecule036.ct
molecule037.ct
molecule038.ct
molecule039.ct
molecule040.ct
molecule041.ct
molecule042.ct
molecule043.ct
molecule044.ct
molecule045.ct
molecule046.ct
molecule047.ct
molecule048.ct
molecule049.ct
molecule050.ct
molecule051.ct
molecule052.ct
molecule053.ct
molecule054.ct
molecule055.ct
molecule056.ct
molecule057.ct
molecule058.ct
molecule059.ct
molecule060.ct
molecule061.ct
molecule062.ct
molecule063.ct
molecule064.ct
molecule065.ct
molecule066.ct
molecule067.ct
molecule068.ct
molecule069.ct
molecule070.ct
molecule071.ct
molecule072.ct
molecule073.ct
molecule074.ct
molecule075.ct
molecule076.ct
molecule077.ct
molecule078.ct
molecule079.ct
molecule080.ct
molecule081.ct
molecule082.ct
molecule083.ct
molecule084.ct
molecule085.ct
molecule086.ct
molecule087.ct
molecule088.ct
molecule089.ct
molecule090.ct
molecule091.ct
molecule092.ct
molecule093.ct
molecule094.ct
molecule095.ct
molecule096.ct
molecule097.ct
molecule098.ct
molecule099.ct
molecule100.ct
molecule101.ct
molecule102.ct
molecule103.ct
molecule104.ct
molecule105.ct
molecule106.ct
molecule107.ct
molecule108.ct
molecule109.ct
molecule110.ct
molecule111.ct
molecule112.ct
molecule113.ct
molecule114.ct
molecule115.ct
molecule116.ct
molecule117.ct
molecule118.ct
molecule119.ct
molecule120.ct
molecule121.ct
molecule122.ct
molecule123.ct
molecule124.ct
molecule125.ct
molecule126.ct
molecule127.ct
molecule128.ct
molecule129.ct
molecule130.ct
molecule131.ct
molecule132.ct
molecule133.ct
molecule134.ct
molecule135.ct
molecule136.ct
molecule137.ct
molecule138.ct
molecule139.ct
molecule140.ct
molecule141.ct
molecule142.ct
molecule143.ct
molecule144.ct
molecule145.ct
molecule146.ct
molecule147.ct
molecule148.ct
molecule149.ct
molecule150.ct

+ 150
- 0
datasets/Alkane/dataset_boiling_point_names.txt View File

@@ -0,0 +1,150 @@
1 molecule001.ct -164.0 methane
2 molecule002.ct -88.60 ethane
3 molecule003.ct -42.10 propane
4 molecule004.ct -11.70 2-methylpropane
5 molecule005.ct -0.50 butane
6 molecule006.ct 9.50 2,2-dimethylpropane
7 molecule007.ct 27.80 2-methylbutane
8 molecule008.ct 36.10 pentane
9 molecule009.ct 49.70 2,2-dimethylbutane
10 molecule010.ct 58.00 2,3-dimethylbutane
11 molecule011.ct 60.30 2-methylpentane
12 molecule012.ct 63.30 3-methylpentane
13 molecule013.ct 69.00 hexane
14 molecule014.ct 80.90 2,2,3-trimethylbutane
15 molecule015.ct 79.20 2,2-dimethylpentane
16 molecule016.ct 86.10 3,3-dimethylpentane
17 molecule017.ct 89.80 2,3-dimethylpentane
18 molecule018.ct 80.50 2,4-dimethylpentane
19 molecule019.ct 90.00 2-methylhexane
20 molecule020.ct 92.00 3-methylhexane
21 molecule021.ct 93.50 3-ethylpentane
22 molecule022.ct 98.40 heptane
23 molecule023.ct 106.50 2,2,3,3-tetramethylbutane
24 molecule024.ct 110.00 2,2,3-trimethylpentane
25 molecule025.ct 114.70 2,3,3-trimethylpentane
26 molecule026.ct 99.20 2,2,4-trimethylpentane
27 molecule027.ct 106.80 2,2-dimethylhexane
28 molecule028.ct 112.00 3,3-dimethylhexane
29 molecule029.ct 118.20 3-ethyl-3-methylpentane
30 molecule030.ct 113.40 2,3,4-trimethylpentane
31 molecule031.ct 115.60 2,3-dimethylhexane
32 molecule032.ct 115.60 3-ethyl-2-methylpentane
33 molecule033.ct 117.70 3,4-dimethylhexane
34 molecule034.ct 109.40 2,4-dimethylhexane
35 molecule035.ct 109.00 2,5-dimethylhexane
36 molecule036.ct 117.60 2-methylheptane
37 molecule037.ct 118.00 3-methylheptane
38 molecule038.ct 117.70 4-methylheptane
39 molecule039.ct 118.50 3-ethylhexane
40 molecule040.ct 125.70 octane
41 molecule041.ct 140.27 2,2,3,3-tetramethylpentane
42 molecule042.ct 133.00 2,2,3,4-tetramethylpentane
43 molecule043.ct 131.70 2,2,3-trimethylhexane
44 molecule044.ct 133.83 2,2-dimethyl-3-ethylpentane
45 molecule045.ct 140.50 3,3,4-trimethylhexane
46 molecule046.ct 141.50 2,3,3,4-tetramethylpentane
47 molecule047.ct 137.70 2,3,3-trimethylhexane
48 molecule048.ct 141.60 2,3-dimethyl-3-ethylpentane
49 molecule049.ct 122.70 2,2,4,4-tetramethylpentane
50 molecule050.ct 126.50 2,2,4-trimethylhexane
51 molecule051.ct 126.50 2,4,4-trimethylhexane
52 molecule052.ct 124.00 2,2,5-trimethylhexane
53 molecule053.ct 132.70 2,2-dimethylheptane
54 molecule054.ct 137.30 3,3-dimethylheptane
55 molecule055.ct 135.20 4,4-dimethylheptane
56 molecule056.ct 140.60 3-ethyl-3-methylhexane
57 molecule057.ct 146.20 3,3-diethylpentane
58 molecule058.ct 139.00 2,3,4-trimethylhexane
59 molecule059.ct 136.73 2,4-dimethyl-3-ethylpentane
60 molecule060.ct 131.30 2,3,5-trimethylhexane
61 molecule061.ct 140.50 2,3-dimethylheptane
62 molecule062.ct 138.00 3-ethyl-2-methylhexane
63 molecule063.ct 140.10 3,4-dimethylheptane
64 molecule064.ct 140.40 3-ethyl-4-methylhexane
65 molecule065.ct 133.50 2,4-dimethylheptane
66 molecule066.ct 133.80 4-ethyl-2-methylhexane
67 molecule067.ct 136.00 3,5-dimethylheptane
68 molecule068.ct 136.00 2,5-dimethylheptane
69 molecule069.ct 135.20 2,6-dimethylheptane
70 molecule070.ct 142.80 2-methyloctane
71 molecule071.ct 143.30 3-methyloctane
72 molecule072.ct 142.40 4-methyloctane
73 molecule073.ct 143.00 3-ethylheptane
74 molecule074.ct 141.20 4-ethylheptane
75 molecule075.ct 150.77 nonane
76 molecule076.ct 166.05 2,2,3,3,4-pentamethylpentane
77 molecule077.ct 158.00 2,2,3,3-tetramethylhexane
78 molecule078.ct 168.00 3-ethyl-2,2,3-trimethylpentane
79 molecule079.ct 170.50 3,3,4,4-tetramethylhexane
80 molecule080.ct 159.29 2,2,3,4,4-pentamethylpentane
81 molecule081.ct 154.90 2,2,3,4-tetramethylhexane
82 molecule082.ct 155.30 3-ethyl-2,2,4-trimethylpentane
83 molecule083.ct 162.20 2,3,4,4-tetramethylhexane
84 molecule084.ct 148.40 2,2,3,5-tetramethylhexane
85 molecule085.ct 158.00 2,3,3-trimethylheptane
86 molecule086.ct 159.00 2,2-dimethyl-3-ethylhexane
87 molecule087.ct 164.00 3,3,4-trimethylheptane
88 molecule088.ct 165.00 3,3-dimethyl-4-ethylhexane
89 molecule089.ct 164.59 2,3,3,4-tetramethylhexane
90 molecule090.ct 164.00 3,4,4-trimethylheptane
91 molecule091.ct 170.00 3,4-dimethyl-3-ethylhexane
92 molecule092.ct 169.44 3-ethyl-2,3,4-trimethylpentane
93 molecule093.ct 153.00 2,3,3,5-tetramethylhexane
94 molecule094.ct 160.10 2,3,3-trimethylheptane
95 molecule095.ct 169.00 2,3-dimethyl-3-ethylhexane
96 molecule096.ct 174.00 3,3-diethyl-2-methylpentane
97 molecule097.ct 153.30 2,2,4,4-tetramethylhexane
98 molecule098.ct 148.20 2,2,4,5-tetramethylhexane
99 molecule099.ct 147.70 2,2,4-trimethylheptane
100 molecule100.ct 147.00 2,2-dimethyl-4-ethylhexane
101 molecule101.ct 155.68 3,3,5-trimethylheptane
102 molecule102.ct 153.00 2,4,4-trimethylheptane
103 molecule103.ct 158.00 2,4-dimethyl-4-ethylhexane
104 molecule104.ct 137.46 2,2,5,5-tetramethylhexane
105 molecule105.ct 148.00 2,2,5-trimethylheptane
106 molecule106.ct 152.80 2,5,5-trimethylheptane
107 molecule107.ct 148.20 2,2,6-trimethylheptane
108 molecule108.ct 155.00 2,2-dimethyloctane
109 molecule109.ct 161.20 3,3-dimethyloctane
110 molecule110.ct 157.50 4,4-dimethyloctane
111 molecule111.ct 163.80 3-ethyl-3-methylheptane
112 molecule112.ct 167.00 4-ethyl-4-methylheptane
113 molecule113.ct 166.30 3,3-diethylhexane
114 molecule114.ct 161.00 2,3,4,5-tetramethylhexane
115 molecule115.ct 163.00 2,3,4-trimethylheptane
116 molecule116.ct 164.00 2,3-dimethyl-4-ethylhexane
117 molecule117.ct 164.00 2,4-dimethyl-3-ethylhexane
118 molecule118.ct 164.00 3,4,5-trimethylheptane
119 molecule119.ct 157.04 2,4-dimethyl-3-isopropylpentane
120 molecule120.ct 163.00 3-isopropyl-2-methylhexane
121 molecule121.ct 157.00 2,3,5-trimethylheptane
122 molecule122.ct 157.00 2,5-dimethyl-3-ethylhexane
123 molecule123.ct 157.00 2,4,5-trimethylheptane
124 molecule124.ct 155.70 2,3,6-trimethylheptane
125 molecule125.ct 164.31 2,3-dimethyloctane
126 molecule126.ct 166.00 3-ethyl-2-methylheptane
127 molecule127.ct 166.00 3,4-dimethyloctane
128 molecule128.ct 160.00 4-isopropylheptane
129 molecule129.ct 167.00 4-ethyl-3-methylheptane
130 molecule130.ct 162.10 4,5-dimethyloctane
131 molecule131.ct 167.00 3-ethyl-4-methylheptane
132 molecule132.ct 163.00 3,4-diethylhexane
133 molecule133.ct 144.80 2,4,6-trimethylheptane
134 molecule134.ct 153.00 2,4-dimethyloctane
135 molecule135.ct 160.00 4-ethyl-2-methylheptane
136 molecule136.ct 160.00 3,5-dimethyloctane
137 molecule137.ct 158.30 3-ethyl-5-methylheptane
138 molecule138.ct 156.80 2,5-dimethyloctane
139 molecule139.ct 159.70 5-ethyl-2-methylheptane
140 molecule140.ct 160.00 3,6-dimethyloctane
141 molecule141.ct 158.84 2,6-dimethyloctane
142 molecule142.ct 159.87 2,7-dimethyloctane
143 molecule143.ct 167.00 2-methylnonane
144 molecule144.ct 167.80 3-methylnonane
145 molecule145.ct 165.70 4-methylnonane
146 molecule146.ct 166.00 3-ethyloctane
147 molecule147.ct 165.10 5-methylnonane
148 molecule148.ct 163.84 4-ethyloctane
149 molecule149.ct 162.00 4-propylheptane
150 molecule150.ct 174.12 decane

+ 3
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datasets/Alkane/molecule001.ct View File

@@ -0,0 +1,3 @@
Untitled Document-1
1 0
0.0000 0.0000 0.0000 C

+ 5
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datasets/Alkane/molecule002.ct View File

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molecule1.ct
2 1
-0.7500 0.0000 0.0000 C
0.7500 0.0000 0.0000 C
1 2 1 1

+ 7
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datasets/Alkane/molecule003.ct View File

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molecule2.ct
3 2
1.2990 -0.3750 0.0000 C
0.0000 0.3750 0.0000 C
-1.2990 -0.3750 0.0000 C
1 2 1 1
2 3 1 1

+ 9
- 0
datasets/Alkane/molecule004.ct View File

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molecule3.ct
4 3
1.1250 1.2990 0.0000 C
0.3750 -0.0000 0.0000 C
1.1250 -1.2990 0.0000 C
-1.1250 -0.0000 0.0000 C
1 2 1 1
2 3 1 1
2 4 1 1

+ 9
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datasets/Alkane/molecule005.ct View File

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molecule4.ct
4 3
-1.9486 0.3750 0.0000 C
-0.6495 -0.3750 0.0000 C
0.6495 0.3750 0.0000 C
1.9486 -0.3750 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1

+ 11
- 0
datasets/Alkane/molecule006.ct View File

@@ -0,0 +1,11 @@
molecule5.ct
5 4
0.0000 -1.5000 0.0000 C
0.0000 -0.0000 0.0000 C
-1.5000 -0.0000 0.0000 C
0.0000 1.5000 0.0000 C
1.5000 -0.0000 0.0000 C
1 2 1 1
2 3 1 1
2 4 1 1
2 5 1 1

+ 11
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datasets/Alkane/molecule007.ct View File

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molecule6.ct
5 4
1.9486 -1.1250 0.0000 C
0.6495 -0.3750 0.0000 C
-0.6495 -1.1250 0.0000 C
-1.9486 -0.3750 0.0000 C
0.6495 1.1250 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
2 5 1 1

+ 11
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datasets/Alkane/molecule008.ct View File

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molecule7.ct
5 4
-2.5981 -0.3750 0.0000 C
-1.2990 0.3750 0.0000 C
0.0000 -0.3750 0.0000 C
1.2990 0.3750 0.0000 C
2.5981 -0.3750 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1

+ 13
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datasets/Alkane/molecule009.ct View File

@@ -0,0 +1,13 @@
molecule8.ct
6 5
0.1005 -1.2990 0.0000 C
-0.6495 0.0000 0.0000 C
0.6495 0.7500 0.0000 C
1.9486 0.0000 0.0000 C
-1.9486 -0.7500 0.0000 C
-1.3995 1.2990 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
2 5 1 1
2 6 1 1

+ 13
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datasets/Alkane/molecule010.ct View File

@@ -0,0 +1,13 @@
molecule9.ct
6 5
-0.3750 1.9486 0.0000 C
0.3750 0.6495 0.0000 C
-0.3750 -0.6495 0.0000 C
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