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Update test datasets, use pre-given datasets in test_graph_kernels.py.

v0.2.x
jajupmochi 4 years ago
parent
5beedf4bca
commit
adb821687d
100 changed files with 227615 additions and 2 deletions
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  1. +0
    -2
      .gitignore
  2. BIN
      datasets/AIDS/AIDS.zip
  3. +64780
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      datasets/AIDS/AIDS/AIDS_A.txt
  4. +64780
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      datasets/AIDS/AIDS/AIDS_edge_labels.txt
  5. +31385
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      datasets/AIDS/AIDS/AIDS_graph_indicator.txt
  6. +2000
    -0
      datasets/AIDS/AIDS/AIDS_graph_labels.txt
  7. +65
    -0
      datasets/AIDS/AIDS/AIDS_label_readme.txt
  8. +31385
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      datasets/AIDS/AIDS/AIDS_node_attributes.txt
  9. +31385
    -0
      datasets/AIDS/AIDS/AIDS_node_labels.txt
  10. +17
    -0
      datasets/Acyclic/Acyclic/1,1-bis(ethylthio)ethane.ct
  11. +21
    -0
      datasets/Acyclic/Acyclic/1,1-bis(isopropylthio)ethane.ct
  12. +13
    -0
      datasets/Acyclic/Acyclic/1,1-bis(methylthio)ethane.ct
  13. +17
    -0
      datasets/Acyclic/Acyclic/1,1-diethoxyethane.ct
  14. +23
    -0
      datasets/Acyclic/Acyclic/1,1-diethoxypentane.ct
  15. +19
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      datasets/Acyclic/Acyclic/1,1-diethoxypropane.ct
  16. +21
    -0
      datasets/Acyclic/Acyclic/1,1-diisopropoxyethane.ct
  17. +23
    -0
      datasets/Acyclic/Acyclic/1,1-diisopropoxypropane.ct
  18. +23
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      datasets/Acyclic/Acyclic/1,1-dimethoxy-2,2-dimethylpentane.ct
  19. +17
    -0
      datasets/Acyclic/Acyclic/1,1-dimethoxy-2-methylpropane.ct
  20. +17
    -0
      datasets/Acyclic/Acyclic/1,1-dimethoxybutane.ct
  21. +13
    -0
      datasets/Acyclic/Acyclic/1,1-dimethoxyethane.ct
  22. +21
    -0
      datasets/Acyclic/Acyclic/1,1-dimethoxyhexane.ct
  23. +21
    -0
      datasets/Acyclic/Acyclic/1,1-dipropoxyethane.ct
  24. +23
    -0
      datasets/Acyclic/Acyclic/1,1-dipropoxypropane.ct
  25. +17
    -0
      datasets/Acyclic/Acyclic/1,2-bis(ethylthio)ethane.ct
  26. +13
    -0
      datasets/Acyclic/Acyclic/1,2-bis(methylthio)ethane.ct
  27. +17
    -0
      datasets/Acyclic/Acyclic/1,2-diethoxyethane.ct
  28. +13
    -0
      datasets/Acyclic/Acyclic/1,2-dimethoxyethane.ct
  29. +15
    -0
      datasets/Acyclic/Acyclic/1,2-dimethoxypropane.ct
  30. +17
    -0
      datasets/Acyclic/Acyclic/1,2-dimethylpropyl_ethyl_ether.ct
  31. +15
    -0
      datasets/Acyclic/Acyclic/1,2-dimethylpropyl_methyl_ether.ct
  32. +19
    -0
      datasets/Acyclic/Acyclic/1,3-bis(ethylthio)propane.ct
  33. +19
    -0
      datasets/Acyclic/Acyclic/1,3-diethoxypropane.ct
  34. +23
    -0
      datasets/Acyclic/Acyclic/1,3-diisopropoxypropane.ct
  35. +17
    -0
      datasets/Acyclic/Acyclic/1,3-dimethoxybutane.ct
  36. +19
    -0
      datasets/Acyclic/Acyclic/1,3-dimethoxypentane.ct
  37. +15
    -0
      datasets/Acyclic/Acyclic/1,3-dimethoxypropane.ct
  38. +19
    -0
      datasets/Acyclic/Acyclic/1,3-dimethylpentyl_methyl_ether.ct
  39. +23
    -0
      datasets/Acyclic/Acyclic/1,3-dipropoxypropane.ct
  40. +21
    -0
      datasets/Acyclic/Acyclic/1,4-diethoxybutane.ct
  41. +17
    -0
      datasets/Acyclic/Acyclic/1,4-dimethoxybutane.ct
  42. +19
    -0
      datasets/Acyclic/Acyclic/1,4-dimethoxypentane.ct
  43. +19
    -0
      datasets/Acyclic/Acyclic/1,5-dimethoxypentane.ct
  44. +21
    -0
      datasets/Acyclic/Acyclic/1,5-dimethylhexyl_methyl_ether.ct
  45. +17
    -0
      datasets/Acyclic/Acyclic/1-butyl-propane-2-ol.ct
  46. +19
    -0
      datasets/Acyclic/Acyclic/1-ethoxy-1-propoxyethane.ct
  47. +15
    -0
      datasets/Acyclic/Acyclic/1-ethoxy-2-methoxyethane.ct
  48. +19
    -0
      datasets/Acyclic/Acyclic/1-ethoxy-4-methoxybutane.ct
  49. +21
    -0
      datasets/Acyclic/Acyclic/1-ethyl-1,3-dimethylbutyl_methyl_ether.ct
  50. +15
    -0
      datasets/Acyclic/Acyclic/1-ethylpropyl_methyl_sulfide.ct
  51. +19
    -0
      datasets/Acyclic/Acyclic/1-ethylpropyl_propyl_ether.ct
  52. +17
    -0
      datasets/Acyclic/Acyclic/1-methoxy-1-propoxyethane.ct
  53. +23
    -0
      datasets/Acyclic/Acyclic/2,2-bis(propylthio)propane.ct
  54. +19
    -0
      datasets/Acyclic/Acyclic/2,2-diethoxypropane.ct
  55. +15
    -0
      datasets/Acyclic/Acyclic/2,2-dimethoxypropane.ct
  56. +17
    -0
      datasets/Acyclic/Acyclic/2,2-dimethylpropyl_ethyl_ether.ct
  57. +21
    -0
      datasets/Acyclic/Acyclic/2,4-dimethoxy-2-methylpentane.ct
  58. +17
    -0
      datasets/Acyclic/Acyclic/2-ethoxy-2-methoxypropane.ct
  59. +21
    -0
      datasets/Acyclic/Acyclic/2-ethylhexyl_methyl_ether.ct
  60. +21
    -0
      datasets/Acyclic/Acyclic/3,5-dimethylhexyl_methyl_ether.ct
  61. +23
    -0
      datasets/Acyclic/Acyclic/bis(1-ethylpropyl)_ether.ct
  62. +23
    -0
      datasets/Acyclic/Acyclic/bis(1-methylbutyl)_ether.ct
  63. +23
    -0
      datasets/Acyclic/Acyclic/bis(butylthio)methane.ct
  64. +15
    -0
      datasets/Acyclic/Acyclic/bis(ethylthio)methane.ct
  65. +11
    -0
      datasets/Acyclic/Acyclic/bis(methylthio)methane.ct
  66. +15
    -0
      datasets/Acyclic/Acyclic/butyl_ethyl_sulfide.ct
  67. +19
    -0
      datasets/Acyclic/Acyclic/butyl_isobutyl_ether.ct
  68. +19
    -0
      datasets/Acyclic/Acyclic/butyl_isobutyl_sulfide.ct
  69. +21
    -0
      datasets/Acyclic/Acyclic/butyl_isopentyl_ether.ct
  70. +17
    -0
      datasets/Acyclic/Acyclic/butyl_isopropyl_ether.ct
  71. +17
    -0
      datasets/Acyclic/Acyclic/butyl_isopropyl_sulfide.ct
  72. +13
    -0
      datasets/Acyclic/Acyclic/butyl_methyl_ether.ct
  73. +13
    -0
      datasets/Acyclic/Acyclic/butyl_methyl_sulfide.ct
  74. +21
    -0
      datasets/Acyclic/Acyclic/butyl_pentyl_ether.ct
  75. +17
    -0
      datasets/Acyclic/Acyclic/butyl_propyl_ether.ct
  76. +17
    -0
      datasets/Acyclic/Acyclic/butyl_propyl_sulfide.ct
  77. +19
    -0
      datasets/Acyclic/Acyclic/butyl_sec-butyl_ether.ct
  78. +19
    -0
      datasets/Acyclic/Acyclic/butyl_sec-butyl_sulfide.ct
  79. +19
    -0
      datasets/Acyclic/Acyclic/butyl_tert-butyl_ether.ct
  80. +185
    -0
      datasets/Acyclic/Acyclic/dataset_bps.ds
  81. +19
    -0
      datasets/Acyclic/Acyclic/di-sec-butyl_sulfide.ct
  82. +21
    -0
      datasets/Acyclic/Acyclic/di-tert-butyl_disulfide.ct
  83. +19
    -0
      datasets/Acyclic/Acyclic/di-tert-butyl_ether.ct
  84. +21
    -0
      datasets/Acyclic/Acyclic/di-tert-butyl_peroxide.ct
  85. +19
    -0
      datasets/Acyclic/Acyclic/di-tert-butyl_sulfide.ct
  86. +23
    -0
      datasets/Acyclic/Acyclic/di-tert-pentyl_sulfide.ct
  87. +21
    -0
      datasets/Acyclic/Acyclic/dibutyl_disulfide.ct
  88. +19
    -0
      datasets/Acyclic/Acyclic/dibutyl_ether.ct
  89. +19
    -0
      datasets/Acyclic/Acyclic/dibutylsulfide.ct
  90. +15
    -0
      datasets/Acyclic/Acyclic/diethoxymethane.ct
  91. +13
    -0
      datasets/Acyclic/Acyclic/diethyl_disulfide.ct
  92. +11
    -0
      datasets/Acyclic/Acyclic/diethyl_ether.ct
  93. +13
    -0
      datasets/Acyclic/Acyclic/diethyl_peroxide.ct
  94. +11
    -0
      datasets/Acyclic/Acyclic/diethyl_sulfide.ct
  95. +21
    -0
      datasets/Acyclic/Acyclic/diisobutyl_disulfide.ct
  96. +19
    -0
      datasets/Acyclic/Acyclic/diisobutyl_ether.ct
  97. +19
    -0
      datasets/Acyclic/Acyclic/diisobutyl_sulfide.ct
  98. +23
    -0
      datasets/Acyclic/Acyclic/diisopentyl_ether.ct
  99. +23
    -0
      datasets/Acyclic/Acyclic/diisopentyl_sulfide.ct
  100. +17
    -0
      datasets/Acyclic/Acyclic/diisopropyl_disulfide.ct

+ 0
- 2
.gitignore View File

@@ -16,8 +16,6 @@ datasets/*
!datasets/AIDS/ !datasets/AIDS/
!datasets/monoterpenoides/ !datasets/monoterpenoides/
!datasets/Monoterpenoides/ !datasets/Monoterpenoides/
!datasets/Fingerprint/*.txt
!datasets/Cuneiform/*.txt
notebooks/results/* notebooks/results/*
notebooks/check_gm/* notebooks/check_gm/*
notebooks/test_parallel/* notebooks/test_parallel/*


BIN
datasets/AIDS/AIDS.zip View File


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datasets/AIDS/AIDS/AIDS_A.txt
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+ 64780
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datasets/AIDS/AIDS/AIDS_edge_labels.txt
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+ 31385
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datasets/AIDS/AIDS/AIDS_graph_indicator.txt
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+ 2000
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datasets/AIDS/AIDS/AIDS_graph_labels.txt
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+ 65
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datasets/AIDS/AIDS/AIDS_label_readme.txt View File

@@ -0,0 +1,65 @@
Node labels: [symbol]

Node attributes: [chem, charge, x, y]

Edge labels: [valence]

Node labels were converted to integer values using this map:

Component 0:
0 C
1 O
2 N
3 Cl
4 F
5 S
6 Se
7 P
8 Na
9 I
10 Co
11 Br
12 Li
13 Si
14 Mg
15 Cu
16 As
17 B
18 Pt
19 Ru
20 K
21 Pd
22 Au
23 Te
24 W
25 Rh
26 Zn
27 Bi
28 Pb
29 Ge
30 Sb
31 Sn
32 Ga
33 Hg
34 Ho
35 Tl
36 Ni
37 Tb



Edge labels were converted to integer values using this map:

Component 0:
0 1
1 2
2 3



Class labels were converted to integer values using this map:

0 a
1 i



+ 31385
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datasets/AIDS/AIDS/AIDS_node_attributes.txt
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+ 31385
- 0
datasets/AIDS/AIDS/AIDS_node_labels.txt
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+ 17
- 0
datasets/Acyclic/Acyclic/1,1-bis(ethylthio)ethane.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 8 1 1
6 7 1 1
6 8 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/1,1-bis(isopropylthio)ethane.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 6 1 1
2 6 1 1
3 7 1 1
4 7 1 1
5 8 1 1
6 9 1 1
7 10 1 1
8 9 1 1
8 10 1 1

+ 13
- 0
datasets/Acyclic/Acyclic/1,1-bis(methylthio)ethane.ct View File

@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 4 1 1
2 5 1 1
3 6 1 1
4 5 1 1
4 6 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/1,1-diethoxyethane.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 8 1 1
6 7 1 1
6 8 1 1

+ 23
- 0
datasets/Acyclic/Acyclic/1,1-diethoxypentane.ct View File

@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 10 1 1
6 11 1 1
7 8 1 1
8 9 1 1
9 10 1 1
9 11 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/1,1-diethoxypropane.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 8 1 1
6 9 1 1
7 8 1 1
7 9 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/1,1-diisopropoxyethane.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 6 1 1
2 6 1 1
3 7 1 1
4 7 1 1
5 8 1 1
6 9 1 1
7 10 1 1
8 9 1 1
8 10 1 1

+ 23
- 0
datasets/Acyclic/Acyclic/1,1-diisopropoxypropane.ct View File

@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 6 1 1
2 7 1 1
3 7 1 1
4 8 1 1
5 8 1 1
6 9 1 1
7 10 1 1
8 11 1 1
9 10 1 1
9 11 1 1

+ 23
- 0
datasets/Acyclic/Acyclic/1,1-dimethoxy-2,2-dimethylpentane.ct View File

@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 6 1 1
2 9 1 1
3 9 1 1
4 10 1 1
5 11 1 1
6 7 1 1
7 9 1 1
8 9 1 1
8 10 1 1
8 11 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/1,1-dimethoxy-2-methylpropane.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 5 1 1
2 5 1 1
3 7 1 1
4 8 1 1
5 6 1 1
6 7 1 1
6 8 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/1,1-dimethoxybutane.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 7 1 1
3 8 1 1
4 5 1 1
5 6 1 1
6 7 1 1
6 8 1 1

+ 13
- 0
datasets/Acyclic/Acyclic/1,1-dimethoxyethane.ct View File

@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 5 1 1
4 6 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/1,1-dimethoxyhexane.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 9 1 1
3 10 1 1
4 5 1 1
5 6 1 1
6 7 1 1
7 8 1 1
8 9 1 1
8 10 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/1,1-dipropoxyethane.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 8 1 1
4 6 1 1
5 7 1 1
6 9 1 1
7 10 1 1
8 9 1 1
8 10 1 1

+ 23
- 0
datasets/Acyclic/Acyclic/1,1-dipropoxypropane.ct View File

@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 8 1 1
6 9 1 1
7 10 1 1
8 11 1 1
9 10 1 1
9 11 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/1,2-bis(ethylthio)ethane.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 3 1 1
2 4 1 1
3 7 1 1
4 8 1 1
5 6 1 1
5 7 1 1
6 8 1 1

+ 13
- 0
datasets/Acyclic/Acyclic/1,2-bis(methylthio)ethane.ct View File

@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 5 1 1
2 6 1 1
3 4 1 1
3 5 1 1
4 6 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/1,2-diethoxyethane.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 3 1 1
2 4 1 1
3 7 1 1
4 8 1 1
5 6 1 1
5 7 1 1
6 8 1 1

+ 13
- 0
datasets/Acyclic/Acyclic/1,2-dimethoxyethane.ct View File

@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 5 1 1
2 6 1 1
3 4 1 1
3 5 1 1
4 6 1 1

+ 15
- 0
datasets/Acyclic/Acyclic/1,2-dimethoxypropane.ct View File

@@ -0,0 +1,15 @@

7 6
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 5 1 1
2 6 1 1
3 7 1 1
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0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 4 1 1
2 7 1 1
3 7 1 1
4 5 1 1
5 6 1 1
6 8 1 1
7 8 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/butyl_isopropyl_sulfide.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 4 1 1
2 7 1 1
3 7 1 1
4 5 1 1
5 6 1 1
6 8 1 1
7 8 1 1

+ 13
- 0
datasets/Acyclic/Acyclic/butyl_methyl_ether.ct View File

@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 3 1 1
2 6 1 1
3 4 1 1
4 5 1 1
5 6 1 1

+ 13
- 0
datasets/Acyclic/Acyclic/butyl_methyl_sulfide.ct View File

@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 3 1 1
2 6 1 1
3 4 1 1
4 5 1 1
5 6 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/butyl_pentyl_ether.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 3 1 1
2 4 1 1
3 5 1 1
4 6 1 1
5 7 1 1
6 8 1 1
7 9 1 1
8 10 1 1
9 10 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/butyl_propyl_ether.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 3 1 1
2 4 1 1
3 5 1 1
4 6 1 1
5 7 1 1
6 8 1 1
7 8 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/butyl_propyl_sulfide.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 3 1 1
2 4 1 1
3 5 1 1
4 6 1 1
5 7 1 1
6 8 1 1
7 8 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/butyl_sec-butyl_ether.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 8 1 1
4 6 1 1
5 8 1 1
6 7 1 1
7 9 1 1
8 9 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/butyl_sec-butyl_sulfide.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 4 1 1
2 5 1 1
3 8 1 1
4 6 1 1
5 8 1 1
6 7 1 1
7 9 1 1
8 9 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/butyl_tert-butyl_ether.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 5 1 1
2 8 1 1
3 8 1 1
4 8 1 1
5 6 1 1
6 7 1 1
7 9 1 1
8 9 1 1

+ 185
- 0
datasets/Acyclic/Acyclic/dataset_bps.ds View File

@@ -0,0 +1,185 @@
dimethyl_ether.ct -23.70
dimethyl_peroxide.ct 14.00
dimethyl_sulfide.ct 37.30
dimethyl_disulfide.ct 109.70
ethyl_methyl_ether.ct 10.80
ethyl_methyl_peroxide.ct 39.00
dimethoxymethane.ct 42.00
ethyl_methyl_sulfide.ct 66.60
ethyl_methyl_disulfide.ct 135.00
bis(methylthio)methane.ct 148.50
methyl_propyl_ether.ct 40.00
diethyl_ether.ct 34.60
isopropyl_methyl_ether.ct 32.00
diethyl_peroxide.ct 63.00
isopropyl_methyl_peroxide.ct 53.50
#ethoxymethoxyethane.ct 67.00
1,1-dimethoxyethane.ct 64.40
1,2-dimethoxyethane.ct 84.70
methyl_propyl_sulfide.ct 95.50
diethyl_sulfide.ct 92.00
isopropyl_methyl_sulfide.ct 84.40
diethyl_disulfide.ct 154.00
1,1-bis(methylthio)ethane.ct 156.00
ethylthiomethylthiomethane.ct 166.00
1,2-bis(methylthio)ethane.ct 183.00
butyl_methyl_ether.ct 70.30
ethyl_propyl_ether.ct 63.60
ethyl_isopropyl_ether.ct 52.50
isobutyl_methyl_ether.ct 59.00
sec-butyl_methyl_ether.ct 59.50
tert-butyl_methyl_ether.ct 55.20
diethoxymethane.ct 88.00
2,2-dimethoxypropane.ct 83.00
1,3-dimethoxypropane.ct 104.50
1-ethoxy-2-methoxyethane.ct 102.00
1,2-dimethoxypropane.ct 92.00
ethyl_isopropyl_sulfide.ct 107.40
butyl_methyl_sulfide.ct 123.20
isobutyl_methyl_sulfide.ct 112.50
ethyl_propyl_sulfide.ct 118.50
tert-butyl_methyl_sulfide.ct 101.50
ethyl_propyl_disulfide.ct 173.70
ethyl_isopropyl_disulfide.ct 165.50
bis(ethylthio)methane.ct 181.00
methyl_pentyl_ether.ct 99.50
ethyl_butyl_ether.ct 92.30
dipropyl_ether.ct 90.10
isopropyl_propyl_ether.ct 80.20
ethyl_isobutyl_ether.ct 82.00
isopentyl_methyl_ether.ct 91.20
methyl_2-methylbutyl_ether.ct 91.50
ethyl_sec-butyl_ether.ct 81.20
methyl_1-methylbutyl_ether.ct 93.00
diisopropyl_ether.ct 69.00
methyl_tert-pentyl_ether.ct 86.30
1,2-dimethylpropyl_methyl_ether.ct 82.00
1,1-diethoxyethane.ct 103.00
1,1-dimethoxy-2-methylpropane.ct 103.50
2-ethoxy-2-methoxypropane.ct 96.00
1,1-dimethoxybutane.ct 112.00
1-methoxy-1-propoxyethane.ct 104.00
1,4-dimethoxybutane.ct 132.50
1,2-diethoxyethane.ct 123.50
1,3-dimethoxybutane.ct 120.30
methyl_pentyl_sulfide.ct 145.00
butyl_ethyl_sulfide.ct 144.20
dipropyl_sulfide.ct 142.80
isopropyl_propyl_sulfide.ct 132.00
ethyl_isobutyl_sulfide.ct 134.20
isopentyl_methyl_sulfide.ct 137.00
methyl_2-methylbutyl_sulfide.ct 139.00
sec-butyl_ethyl_sulfide.ct 133.60
tert-butyl_ethyl_sulfide.ct 120.40
diisopropyl_sulfide.ct 120.00
1-ethylpropyl_methyl_sulfide.ct 137.00
dipropyl_disulfide.ct 195.80
diisopropyl_disulfide.ct 177.20
sec-butyl_ethyl_disulfide.ct 181.00
isopropyl_propyl_disulfide.ct 185.90
tert-butyl_ethyl_disulfide.ct 175.70
1,1-bis(ethylthio)ethane.ct 186.00
1,2-bis(ethylthio)ethane.ct 211.00
hexyl_methyl_ether.ct 125.00
ethyl_pentyl_ether.ct 118.00
butyl_propyl_ether.ct 117.10
butyl_isopropyl_ether.ct 107.00
isobutyl_propyl_ether.ct 102.50
ethyl_isopentyl_ether.ct 112.00
tert-butyl_propyl_ether.ct 97.40
2,2-dimethylpropyl_ethyl_ether.ct 91.50
tert-butyl_isopropyl_ether.ct 87.60
ethyl_1-methylbutyl_ether.ct 106.50
ethyl_tert-pentyl_ether.ct 101.00
1,2-dimethylpropyl_ethyl_ether.ct 99.30
ethyl_1-ethylpropyl_ether.ct 90.00
dipropoxymethane.ct 137.00
2,2-diethoxypropane.ct 114.00
1-ethoxy-1-propoxyethane.ct 126.00
1,1-diethoxypropane.ct 124.00
1,3-diethoxypropane.ct 140.50
1,5-dimethoxypentane.ct 157.50
1-ethoxy-4-methoxybutane.ct 146.00
1,4-dimethoxypentane.ct 145.00
1,3-dimethoxypentane.ct 141.00
hexyl_methyl_sulfide.ct 171.00
butyl_propyl_sulfide.ct 166.00
isobutyl_propyl_sulfide.ct 155.00
isobutyl_isopropyl_sulfide.ct 145.00
ethyl_2-methylbutyl_sulfide.ct 159.00
tert-butyl_propyl_sulfide.ct 138.00
sec-butyl_isopropyl_sulfide.ct 142.00
ethyl_isopentyl_sulfide.ct 159.00
butyl_isopropyl_sulfide.ct 163.50
1,3-bis(ethylthio)propane.ct 229.50
dibutyl_ether.ct 142.00
isopentyl_propyl_ether.ct 125.00
butyl_isobutyl_ether.ct 132.00
butyl_sec-butyl_ether.ct 130.50
butyl_tert-butyl_ether.ct 125.00
sec-butyl_isobutyl_ether.ct 122.00
1,3-dimethylpentyl_methyl_ether.ct 121.00
diisobutyl_ether.ct 122.20
isobutyl_tert-butyl_ether.ct 112.00
di-tert-butyl_ether.ct 106.00
isopropyl_tert-pentyl_ether.ct 114.50
heptyl_methyl_ether.ct 151.00
1-ethylpropyl_propyl_ether.ct 128.50
di-tert-butyl_peroxide.ct 109.50
1,1-diisopropoxyethane.ct 126.00
1,1-dipropoxyethane.ct 147.00
1,1-dimethoxyhexane.ct 158.00
2,4-dimethoxy-2-methylpentane.ct 147.00
1,4-diethoxybutane.ct 165.00
dibutylsulfide.ct 188.90
diisobutyl_sulfide.ct 170.00
butyl_isobutyl_sulfide.ct 178.00
di-tert-butyl_sulfide.ct 148.50
di-sec-butyl_sulfide.ct 165.00
butyl_sec-butyl_sulfide.ct 177.00
sec-butyl_isobutyl_sulfide.ct 167.00
heptyl_methyl_sulfide.ct 195.00
dibutyl_disulfide.ct 226.00
diisobutyl_disulfide.ct 215.00
di-tert-butyl_disulfide.ct 201.00
1,1-bis(isopropylthio)ethane.ct 205.00
1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.50
ethyl_heptyl_ether.ct 165.50
butyl_isopentyl_ether.ct 157.00
tert-butyl_isopentyl_ether.ct 139.00
butyl_pentyl_ether.ct 163.00
1,5-dimethylhexyl_methyl_ether.ct 153.50
isobutyl_isopentyl_ether.ct 139.00
methyl_1-methylheptyl_ether.ct 162.00
methyl_octyl_ether.ct 173.00
2-ethylhexyl_methyl_ether.ct 159.50
methyl_1,1,4-trimethylpentyl_ether.ct 159.50
3,5-dimethylhexyl_methyl_ether.ct 155.50
ethyl_1,1,3-trimethylbutyl_ether.ct 141.00
tert-butyl_tert-pentyl_peroxide.ct 126.00
1,1-dimethoxy-2,2-dimethylpentane.ct 164.00
1,1-diethoxypentane.ct 163.00
1,1-dipropoxypropane.ct 166.50
1,1-diisopropoxypropane.ct 146.00
1,3-dipropoxypropane.ct 165.00
1,3-diisopropoxypropane.ct 159.00
ethyl_heptyl_sulfide.ct 195.00
methyl_octyl_sulfide.ct 218.00
bis(butylthio)methane.ct 250.00
2,2-bis(propylthio)propane.ct 235.00
ethyl_octyl_ether.ct 186.50
ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.50
bis(1-ethylpropyl)_ether.ct 162.00
bis(1-methylbutyl)_ether.ct 162.00
#1-butyl-propane-2-ol.ct 170.20
diisopentyl_ether.ct 173.20
dipentyl_ether.ct 186.80
isopropyl_heptyl_ether.ct 173.00
heptyl_propyl_ether.ct 187.00
isopentyl_pentyl_ether.ct 174.00
methyl_1-methyloctyl_ether.ct 188.50
di-tert-pentyl_sulfide.ct 199.00
dipentyl_sulfide.ct 228.00
diisopentyl_sulfide.ct 215.00
isobutyl_4-methylpentyl_sulfide.ct 216.00
methyl_nonyl_sulfide.ct 240.00

+ 19
- 0
datasets/Acyclic/Acyclic/di-sec-butyl_sulfide.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 5 1 1
2 6 1 1
3 7 1 1
4 8 1 1
5 7 1 1
6 8 1 1
7 9 1 1
8 9 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/di-tert-butyl_disulfide.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 7 1 1
2 7 1 1
3 7 1 1
4 8 1 1
5 8 1 1
6 8 1 1
7 9 1 1
8 10 1 1
9 10 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/di-tert-butyl_ether.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 7 1 1
2 7 1 1
3 7 1 1
4 8 1 1
5 8 1 1
6 8 1 1
7 9 1 1
8 9 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/di-tert-butyl_peroxide.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 7 1 1
2 7 1 1
3 7 1 1
4 8 1 1
5 8 1 1
6 8 1 1
7 9 1 1
8 10 1 1
9 10 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/di-tert-butyl_sulfide.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 7 1 1
2 7 1 1
3 7 1 1
4 8 1 1
5 8 1 1
6 8 1 1
7 9 1 1
8 9 1 1

+ 23
- 0
datasets/Acyclic/Acyclic/di-tert-pentyl_sulfide.ct View File

@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 7 1 1
2 8 1 1
3 9 1 1
4 9 1 1
5 10 1 1
6 10 1 1
7 9 1 1
8 10 1 1
9 11 1 1
10 11 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/dibutyl_disulfide.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 3 1 1
2 4 1 1
3 5 1 1
4 6 1 1
5 7 1 1
6 8 1 1
7 9 1 1
8 10 1 1
9 10 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/dibutyl_ether.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 3 1 1
2 4 1 1
3 5 1 1
4 6 1 1
5 7 1 1
6 8 1 1
7 9 1 1
8 9 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/dibutylsulfide.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 3 1 1
2 4 1 1
3 5 1 1
4 6 1 1
5 7 1 1
6 8 1 1
7 9 1 1
8 9 1 1

+ 15
- 0
datasets/Acyclic/Acyclic/diethoxymethane.ct View File

@@ -0,0 +1,15 @@

7 6
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 3 1 1
2 4 1 1
3 6 1 1
4 7 1 1
5 6 1 1
5 7 1 1

+ 13
- 0
datasets/Acyclic/Acyclic/diethyl_disulfide.ct View File

@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 3 1 1
2 4 1 1
3 5 1 1
4 6 1 1
5 6 1 1

+ 11
- 0
datasets/Acyclic/Acyclic/diethyl_ether.ct View File

@@ -0,0 +1,11 @@

5 4
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 3 1 1
2 4 1 1
3 5 1 1
4 5 1 1

+ 13
- 0
datasets/Acyclic/Acyclic/diethyl_peroxide.ct View File

@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 3 1 1
2 4 1 1
3 5 1 1
4 6 1 1
5 6 1 1

+ 11
- 0
datasets/Acyclic/Acyclic/diethyl_sulfide.ct View File

@@ -0,0 +1,11 @@

5 4
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 3 1 1
2 4 1 1
3 5 1 1
4 5 1 1

+ 21
- 0
datasets/Acyclic/Acyclic/diisobutyl_disulfide.ct View File

@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 7 1 1
2 7 1 1
3 8 1 1
4 8 1 1
5 7 1 1
5 9 1 1
6 8 1 1
6 10 1 1
9 10 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/diisobutyl_ether.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 7 1 1
2 7 1 1
3 8 1 1
4 8 1 1
5 7 1 1
5 9 1 1
6 8 1 1
6 9 1 1

+ 19
- 0
datasets/Acyclic/Acyclic/diisobutyl_sulfide.ct View File

@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 7 1 1
2 7 1 1
3 8 1 1
4 8 1 1
5 7 1 1
5 9 1 1
6 8 1 1
6 9 1 1

+ 23
- 0
datasets/Acyclic/Acyclic/diisopentyl_ether.ct View File

@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
1 9 1 1
2 9 1 1
3 10 1 1
4 10 1 1
5 7 1 1
5 9 1 1
6 8 1 1
6 10 1 1
7 11 1 1
8 11 1 1

+ 23
- 0
datasets/Acyclic/Acyclic/diisopentyl_sulfide.ct View File

@@ -0,0 +1,23 @@
g
11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
1 9 1 1
2 9 1 1
3 10 1 1
4 10 1 1
5 7 1 1
5 9 1 1
6 8 1 1
6 10 1 1
7 11 1 1
8 11 1 1

+ 17
- 0
datasets/Acyclic/Acyclic/diisopropyl_disulfide.ct View File

@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 5 1 1
2 5 1 1
3 6 1 1
4 6 1 1
5 7 1 1
6 8 1 1
7 8 1 1

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