diff --git a/.gitignore b/.gitignore index 8bdddb2..0146aaf 100644 --- a/.gitignore +++ b/.gitignore @@ -4,6 +4,7 @@ datasets/* !datasets/ds.py !datasets/Alkane/ !datasets/acyclic/ +!datasets/Acyclic/ !datasets/MAO/ !datasets/PAH/ !datasets/MUTAG/ @@ -14,6 +15,7 @@ datasets/* !datasets/NCI109/ !datasets/AIDS/ !datasets/monoterpenoides/ +!datasets/Monoterpenoides/ !datasets/Fingerprint/*.txt !datasets/Cuneiform/*.txt notebooks/results/* diff --git a/datasets/Acyclic/1,1-bis(ethylthio)ethane.ct b/datasets/Acyclic/1,1-bis(ethylthio)ethane.ct new file mode 100644 index 0000000..3635f4c --- /dev/null +++ b/datasets/Acyclic/1,1-bis(ethylthio)ethane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-bis(isopropylthio)ethane.ct b/datasets/Acyclic/1,1-bis(isopropylthio)ethane.ct new file mode 100644 index 0000000..8138558 --- /dev/null +++ b/datasets/Acyclic/1,1-bis(isopropylthio)ethane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-bis(methylthio)ethane.ct b/datasets/Acyclic/1,1-bis(methylthio)ethane.ct new file mode 100644 index 0000000..d11421d --- /dev/null +++ b/datasets/Acyclic/1,1-bis(methylthio)ethane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-diethoxyethane.ct b/datasets/Acyclic/1,1-diethoxyethane.ct new file mode 100644 index 0000000..b141f1c --- /dev/null +++ b/datasets/Acyclic/1,1-diethoxyethane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-diethoxypentane.ct b/datasets/Acyclic/1,1-diethoxypentane.ct new file mode 100644 index 0000000..1a58848 --- /dev/null +++ b/datasets/Acyclic/1,1-diethoxypentane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-diethoxypropane.ct b/datasets/Acyclic/1,1-diethoxypropane.ct new file mode 100644 index 0000000..abeafde --- /dev/null +++ b/datasets/Acyclic/1,1-diethoxypropane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-diisopropoxyethane.ct b/datasets/Acyclic/1,1-diisopropoxyethane.ct new file mode 100644 index 0000000..d3e30f6 --- /dev/null +++ b/datasets/Acyclic/1,1-diisopropoxyethane.ct @@ -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 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+ 6 7 1 1 + 6 8 1 1 diff --git a/datasets/Acyclic/1,1-dimethoxybutane.ct b/datasets/Acyclic/1,1-dimethoxybutane.ct new file mode 100644 index 0000000..20d84b9 --- /dev/null +++ b/datasets/Acyclic/1,1-dimethoxybutane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-dimethoxyethane.ct b/datasets/Acyclic/1,1-dimethoxyethane.ct new file mode 100644 index 0000000..3c1800d --- /dev/null +++ b/datasets/Acyclic/1,1-dimethoxyethane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-dimethoxyhexane.ct b/datasets/Acyclic/1,1-dimethoxyhexane.ct new file mode 100644 index 0000000..90f884b --- /dev/null +++ b/datasets/Acyclic/1,1-dimethoxyhexane.ct @@ -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 diff --git a/datasets/Acyclic/1,1-dipropoxyethane.ct b/datasets/Acyclic/1,1-dipropoxyethane.ct new file mode 100644 index 0000000..b0054a9 --- /dev/null +++ b/datasets/Acyclic/1,1-dipropoxyethane.ct @@ -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 + 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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 diff --git a/datasets/Acyclic/1,2-bis(methylthio)ethane.ct b/datasets/Acyclic/1,2-bis(methylthio)ethane.ct new file mode 100644 index 0000000..956e4e9 --- /dev/null +++ b/datasets/Acyclic/1,2-bis(methylthio)ethane.ct @@ -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 diff --git a/datasets/Acyclic/1,2-diethoxyethane.ct b/datasets/Acyclic/1,2-diethoxyethane.ct new file mode 100644 index 0000000..c7d9438 --- /dev/null +++ b/datasets/Acyclic/1,2-diethoxyethane.ct @@ -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 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1 1 + 5 7 1 1 diff --git a/datasets/Acyclic/1,2-dimethylpropyl_ethyl_ether.ct b/datasets/Acyclic/1,2-dimethylpropyl_ethyl_ether.ct new file mode 100644 index 0000000..aa5d7e5 --- /dev/null +++ b/datasets/Acyclic/1,2-dimethylpropyl_ethyl_ether.ct @@ -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 5 1 1 + 2 6 1 1 + 3 6 1 1 + 4 7 1 1 + 5 8 1 1 + 6 7 1 1 + 7 8 1 1 diff --git a/datasets/Acyclic/1,2-dimethylpropyl_methyl_ether.ct b/datasets/Acyclic/1,2-dimethylpropyl_methyl_ether.ct new file mode 100644 index 0000000..a8f4e86 --- /dev/null +++ b/datasets/Acyclic/1,2-dimethylpropyl_methyl_ether.ct @@ -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 C + 0.0000 0.0000 0.0000 O + 1 5 1 1 + 2 5 1 1 + 3 6 1 1 + 4 7 1 1 + 5 6 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/1,3-bis(ethylthio)propane.ct b/datasets/Acyclic/1,3-bis(ethylthio)propane.ct new file mode 100644 index 0000000..7e01527 --- /dev/null +++ b/datasets/Acyclic/1,3-bis(ethylthio)propane.ct @@ -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 S + 0.0000 0.0000 0.0000 S + 1 3 1 1 + 2 4 1 1 + 3 8 1 1 + 4 9 1 1 + 5 6 1 1 + 5 7 1 1 + 6 8 1 1 + 7 9 1 1 diff --git a/datasets/Acyclic/1,3-diethoxypropane.ct b/datasets/Acyclic/1,3-diethoxypropane.ct new file mode 100644 index 0000000..1c16b97 --- /dev/null +++ b/datasets/Acyclic/1,3-diethoxypropane.ct @@ -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 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a/datasets/Acyclic/1,4-dimethoxybutane.ct b/datasets/Acyclic/1,4-dimethoxybutane.ct new file mode 100644 index 0000000..8fdcfe3 --- /dev/null +++ b/datasets/Acyclic/1,4-dimethoxybutane.ct @@ -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 7 1 1 + 2 8 1 1 + 3 4 1 1 + 3 5 1 1 + 4 6 1 1 + 5 7 1 1 + 6 8 1 1 diff --git a/datasets/Acyclic/1,4-dimethoxypentane.ct b/datasets/Acyclic/1,4-dimethoxypentane.ct new file mode 100644 index 0000000..c5e66ba --- /dev/null +++ b/datasets/Acyclic/1,4-dimethoxypentane.ct @@ -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 7 1 1 + 2 8 1 1 + 3 9 1 1 + 4 5 1 1 + 4 6 1 1 + 5 7 1 1 + 6 8 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10 1 1 + 9 11 1 1 diff --git a/datasets/Acyclic/2,2-diethoxypropane.ct b/datasets/Acyclic/2,2-diethoxypropane.ct new file mode 100644 index 0000000..da40ef9 --- /dev/null +++ b/datasets/Acyclic/2,2-diethoxypropane.ct @@ -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 5 1 1 + 2 6 1 1 + 3 7 1 1 + 4 7 1 1 + 5 8 1 1 + 6 9 1 1 + 7 8 1 1 + 7 9 1 1 diff --git a/datasets/Acyclic/2,2-dimethoxypropane.ct b/datasets/Acyclic/2,2-dimethoxypropane.ct new file mode 100644 index 0000000..eae2ca4 --- /dev/null +++ b/datasets/Acyclic/2,2-dimethoxypropane.ct @@ -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 5 1 1 + 3 6 1 1 + 4 7 1 1 + 5 6 1 1 + 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0000000..1d5cb24 --- /dev/null +++ b/datasets/Acyclic/butyl_isopropyl_ether.ct @@ -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 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 diff --git a/datasets/Acyclic/butyl_isopropyl_sulfide.ct b/datasets/Acyclic/butyl_isopropyl_sulfide.ct new file mode 100644 index 0000000..e8b13bc --- /dev/null +++ b/datasets/Acyclic/butyl_isopropyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/butyl_methyl_ether.ct b/datasets/Acyclic/butyl_methyl_ether.ct new file mode 100644 index 0000000..0995987 --- /dev/null +++ b/datasets/Acyclic/butyl_methyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/butyl_methyl_sulfide.ct b/datasets/Acyclic/butyl_methyl_sulfide.ct new file mode 100644 index 0000000..966c92a --- /dev/null +++ b/datasets/Acyclic/butyl_methyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/butyl_pentyl_ether.ct b/datasets/Acyclic/butyl_pentyl_ether.ct new file mode 100644 index 0000000..47a4957 --- /dev/null +++ b/datasets/Acyclic/butyl_pentyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/butyl_propyl_ether.ct b/datasets/Acyclic/butyl_propyl_ether.ct new file mode 100644 index 0000000..eabcea6 --- /dev/null +++ b/datasets/Acyclic/butyl_propyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/butyl_propyl_sulfide.ct b/datasets/Acyclic/butyl_propyl_sulfide.ct new file mode 100644 index 0000000..a3261b6 --- /dev/null +++ b/datasets/Acyclic/butyl_propyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/butyl_sec-butyl_ether.ct b/datasets/Acyclic/butyl_sec-butyl_ether.ct new file mode 100644 index 0000000..416f7a2 --- /dev/null +++ b/datasets/Acyclic/butyl_sec-butyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/butyl_sec-butyl_sulfide.ct b/datasets/Acyclic/butyl_sec-butyl_sulfide.ct new file mode 100644 index 0000000..ea74b02 --- /dev/null +++ b/datasets/Acyclic/butyl_sec-butyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/butyl_tert-butyl_ether.ct b/datasets/Acyclic/butyl_tert-butyl_ether.ct new file mode 100644 index 0000000..8746059 --- /dev/null +++ b/datasets/Acyclic/butyl_tert-butyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/ci00007a011.pdf b/datasets/Acyclic/ci00007a011.pdf new 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a/datasets/Acyclic/dataset_bps.ds b/datasets/Acyclic/dataset_bps.ds new file mode 100644 index 0000000..45c55c4 --- /dev/null +++ b/datasets/Acyclic/dataset_bps.ds @@ -0,0 +1,183 @@ +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 +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 +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 diff --git a/datasets/Acyclic/dataset_bps_old.ds b/datasets/Acyclic/dataset_bps_old.ds new file mode 100644 index 0000000..85de530 --- /dev/null +++ b/datasets/Acyclic/dataset_bps_old.ds @@ -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 diff --git a/datasets/Acyclic/di-sec-butyl_sulfide.ct b/datasets/Acyclic/di-sec-butyl_sulfide.ct new file mode 100644 index 0000000..c89719e --- /dev/null +++ b/datasets/Acyclic/di-sec-butyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/di-tert-butyl_disulfide.ct b/datasets/Acyclic/di-tert-butyl_disulfide.ct new file mode 100644 index 0000000..dc3551c --- /dev/null +++ b/datasets/Acyclic/di-tert-butyl_disulfide.ct @@ -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 diff --git a/datasets/Acyclic/di-tert-butyl_ether.ct b/datasets/Acyclic/di-tert-butyl_ether.ct new file mode 100644 index 0000000..ad79746 --- /dev/null +++ b/datasets/Acyclic/di-tert-butyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/di-tert-butyl_peroxide.ct b/datasets/Acyclic/di-tert-butyl_peroxide.ct new file mode 100644 index 0000000..26ff92c --- /dev/null +++ b/datasets/Acyclic/di-tert-butyl_peroxide.ct @@ -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 diff --git a/datasets/Acyclic/di-tert-butyl_sulfide.ct b/datasets/Acyclic/di-tert-butyl_sulfide.ct new file mode 100644 index 0000000..cbf9ea0 --- /dev/null +++ b/datasets/Acyclic/di-tert-butyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/di-tert-pentyl_sulfide.ct b/datasets/Acyclic/di-tert-pentyl_sulfide.ct new file mode 100644 index 0000000..a8b4763 --- /dev/null +++ b/datasets/Acyclic/di-tert-pentyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/dibutyl_disulfide.ct b/datasets/Acyclic/dibutyl_disulfide.ct new file mode 100644 index 0000000..f4a9acb --- /dev/null +++ b/datasets/Acyclic/dibutyl_disulfide.ct @@ -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 diff --git a/datasets/Acyclic/dibutyl_ether.ct b/datasets/Acyclic/dibutyl_ether.ct new file mode 100644 index 0000000..4c65478 --- /dev/null +++ b/datasets/Acyclic/dibutyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/dibutylsulfide.ct b/datasets/Acyclic/dibutylsulfide.ct new file mode 100644 index 0000000..0b1ce26 --- /dev/null +++ b/datasets/Acyclic/dibutylsulfide.ct @@ -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 diff --git a/datasets/Acyclic/diethoxymethane.ct b/datasets/Acyclic/diethoxymethane.ct new file mode 100644 index 0000000..6da12c1 --- /dev/null +++ b/datasets/Acyclic/diethoxymethane.ct @@ -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 diff --git a/datasets/Acyclic/diethyl_disulfide.ct b/datasets/Acyclic/diethyl_disulfide.ct new file mode 100644 index 0000000..15c4651 --- /dev/null +++ b/datasets/Acyclic/diethyl_disulfide.ct @@ -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 diff --git a/datasets/Acyclic/diethyl_ether.ct b/datasets/Acyclic/diethyl_ether.ct new file mode 100644 index 0000000..e6e1421 --- /dev/null +++ b/datasets/Acyclic/diethyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/diethyl_peroxide.ct b/datasets/Acyclic/diethyl_peroxide.ct new file mode 100644 index 0000000..368b65b --- /dev/null +++ b/datasets/Acyclic/diethyl_peroxide.ct @@ -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 diff --git a/datasets/Acyclic/diethyl_sulfide.ct b/datasets/Acyclic/diethyl_sulfide.ct new file mode 100644 index 0000000..fe170b1 --- /dev/null +++ b/datasets/Acyclic/diethyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/diisobutyl_disulfide.ct b/datasets/Acyclic/diisobutyl_disulfide.ct new file mode 100644 index 0000000..d202ca5 --- /dev/null +++ b/datasets/Acyclic/diisobutyl_disulfide.ct @@ -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 diff --git a/datasets/Acyclic/diisobutyl_ether.ct b/datasets/Acyclic/diisobutyl_ether.ct new file mode 100644 index 0000000..c4a28ab --- /dev/null +++ b/datasets/Acyclic/diisobutyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/diisobutyl_sulfide.ct b/datasets/Acyclic/diisobutyl_sulfide.ct new file mode 100644 index 0000000..3a8fba8 --- /dev/null +++ b/datasets/Acyclic/diisobutyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/diisopentyl_ether.ct b/datasets/Acyclic/diisopentyl_ether.ct new file mode 100644 index 0000000..04bc200 --- /dev/null +++ b/datasets/Acyclic/diisopentyl_ether.ct @@ -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 diff --git a/datasets/Acyclic/diisopentyl_sulfide.ct b/datasets/Acyclic/diisopentyl_sulfide.ct new file mode 100644 index 0000000..155ce40 --- /dev/null +++ b/datasets/Acyclic/diisopentyl_sulfide.ct @@ -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 diff --git a/datasets/Acyclic/diisopropyl_disulfide.ct b/datasets/Acyclic/diisopropyl_disulfide.ct new file mode 100644 index 0000000..72204aa --- /dev/null +++ b/datasets/Acyclic/diisopropyl_disulfide.ct @@ -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 diff --git a/datasets/Acyclic/diisopropyl_ether.ct b/datasets/Acyclic/diisopropyl_ether.ct new file mode 100644 index 0000000..3d161e4 --- /dev/null +++ b/datasets/Acyclic/diisopropyl_ether.ct @@ -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 C + 0.0000 0.0000 0.0000 O + 1 5 1 1 + 2 5 1 1 + 3 6 1 1 + 4 6 1 1 + 5 7 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/diisopropyl_sulfide.ct b/datasets/Acyclic/diisopropyl_sulfide.ct new file mode 100644 index 0000000..445ea0a --- /dev/null +++ b/datasets/Acyclic/diisopropyl_sulfide.ct @@ -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 + 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/dev/null +++ b/datasets/Acyclic/dimethyl_ether.ct @@ -0,0 +1,7 @@ + + 3 2 + 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 3 1 1 diff --git a/datasets/Acyclic/dimethyl_peroxide.ct b/datasets/Acyclic/dimethyl_peroxide.ct new file mode 100644 index 0000000..553b9a9 --- /dev/null +++ b/datasets/Acyclic/dimethyl_peroxide.ct @@ -0,0 +1,9 @@ + + 4 3 + 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 4 1 1 diff --git a/datasets/Acyclic/dimethyl_sulfide.ct b/datasets/Acyclic/dimethyl_sulfide.ct new file mode 100644 index 0000000..8a1d11f --- /dev/null +++ b/datasets/Acyclic/dimethyl_sulfide.ct @@ -0,0 +1,7 @@ + + 3 2 + 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 3 1 1 diff --git a/datasets/Acyclic/dipentyl_ether.ct b/datasets/Acyclic/dipentyl_ether.ct new file mode 100644 index 0000000..06552dd --- /dev/null +++ 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1 1 + 8 10 1 1 + 9 11 1 1 + 10 11 1 1 diff --git a/datasets/Acyclic/dipropoxymethane.ct b/datasets/Acyclic/dipropoxymethane.ct new file mode 100644 index 0000000..ed9f8a9 --- /dev/null +++ b/datasets/Acyclic/dipropoxymethane.ct @@ -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 3 1 1 + 2 4 1 1 + 3 5 1 1 + 4 6 1 1 + 5 8 1 1 + 6 9 1 1 + 7 8 1 1 + 7 9 1 1 diff --git a/datasets/Acyclic/dipropyl_disulfide.ct b/datasets/Acyclic/dipropyl_disulfide.ct new file mode 100644 index 0000000..fdee11e --- /dev/null +++ b/datasets/Acyclic/dipropyl_disulfide.ct @@ -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 + 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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 S + 1 4 1 1 + 2 5 1 1 + 3 7 1 1 + 4 7 1 1 + 5 8 1 1 + 6 7 1 1 + 6 8 1 1 diff --git a/datasets/Acyclic/ethyl_butyl_ether.ct b/datasets/Acyclic/ethyl_butyl_ether.ct new file mode 100644 index 0000000..06f8659 --- /dev/null +++ b/datasets/Acyclic/ethyl_butyl_ether.ct @@ -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 C + 0.0000 0.0000 0.0000 O + 1 3 1 1 + 2 4 1 1 + 3 5 1 1 + 4 7 1 1 + 5 6 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/ethyl_heptyl_ether.ct b/datasets/Acyclic/ethyl_heptyl_ether.ct new file mode 100644 index 0000000..892ded1 --- /dev/null +++ b/datasets/Acyclic/ethyl_heptyl_ether.ct @@ -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 10 1 1 + 5 6 1 1 + 6 7 1 1 + 7 8 1 1 + 8 9 1 1 + 9 10 1 1 diff --git a/datasets/Acyclic/ethyl_heptyl_sulfide.ct b/datasets/Acyclic/ethyl_heptyl_sulfide.ct new file mode 100644 index 0000000..d664a89 --- /dev/null +++ b/datasets/Acyclic/ethyl_heptyl_sulfide.ct @@ -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 S + 1 3 1 1 + 2 4 1 1 + 3 5 1 1 + 4 10 1 1 + 5 6 1 1 + 6 7 1 1 + 7 8 1 1 + 8 9 1 1 + 9 10 1 1 diff --git a/datasets/Acyclic/ethyl_isobutyl_ether.ct b/datasets/Acyclic/ethyl_isobutyl_ether.ct new file mode 100644 index 0000000..c7c40b4 --- /dev/null +++ b/datasets/Acyclic/ethyl_isobutyl_ether.ct @@ -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 C + 0.0000 0.0000 0.0000 O + 1 4 1 1 + 2 6 1 1 + 3 6 1 1 + 4 7 1 1 + 5 6 1 1 + 5 7 1 1 diff --git a/datasets/Acyclic/ethyl_isobutyl_sulfide.ct b/datasets/Acyclic/ethyl_isobutyl_sulfide.ct new file mode 100644 index 0000000..8edf4bc --- /dev/null +++ b/datasets/Acyclic/ethyl_isobutyl_sulfide.ct @@ -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 C + 0.0000 0.0000 0.0000 S + 1 4 1 1 + 2 6 1 1 + 3 6 1 1 + 4 7 1 1 + 5 6 1 1 + 5 7 1 1 diff --git a/datasets/Acyclic/ethyl_isopentyl_ether.ct b/datasets/Acyclic/ethyl_isopentyl_ether.ct new file mode 100644 index 0000000..6435e5c --- /dev/null +++ b/datasets/Acyclic/ethyl_isopentyl_ether.ct @@ -0,0 +1,17 @@ + + 8 7 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0.0000 0.0000 C + 0.0000 0.0000 0.0000 C + 0.0000 0.0000 0.0000 O + 1 8 1 1 + 2 8 1 1 + 3 9 1 1 + 4 9 1 1 + 5 10 1 1 + 6 7 1 1 + 6 8 1 1 + 7 9 1 1 + 9 10 1 1 diff --git a/datasets/Acyclic/methyl_1-methylbutyl_ether.ct b/datasets/Acyclic/methyl_1-methylbutyl_ether.ct new file mode 100644 index 0000000..81f9900 --- /dev/null +++ b/datasets/Acyclic/methyl_1-methylbutyl_ether.ct @@ -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 C + 0.0000 0.0000 0.0000 O + 1 4 1 1 + 2 6 1 1 + 3 7 1 1 + 4 5 1 1 + 5 6 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/methyl_1-methylheptyl_ether.ct b/datasets/Acyclic/methyl_1-methylheptyl_ether.ct new file mode 100644 index 0000000..540c7fe --- /dev/null +++ b/datasets/Acyclic/methyl_1-methylheptyl_ether.ct @@ -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 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 + 9 10 1 1 diff --git a/datasets/Acyclic/methyl_1-methyloctyl_ether.ct b/datasets/Acyclic/methyl_1-methyloctyl_ether.ct new file mode 100644 index 0000000..bd1d4a6 --- /dev/null +++ b/datasets/Acyclic/methyl_1-methyloctyl_ether.ct @@ -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 4 1 1 + 2 10 1 1 + 3 11 1 1 + 4 5 1 1 + 5 6 1 1 + 6 7 1 1 + 7 8 1 1 + 8 9 1 1 + 9 10 1 1 + 10 11 1 1 diff --git a/datasets/Acyclic/methyl_2-methylbutyl_ether.ct b/datasets/Acyclic/methyl_2-methylbutyl_ether.ct new file mode 100644 index 0000000..ad22976 --- /dev/null +++ b/datasets/Acyclic/methyl_2-methylbutyl_ether.ct @@ -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 C + 0.0000 0.0000 0.0000 O + 1 4 1 1 + 2 6 1 1 + 3 7 1 1 + 4 6 1 1 + 5 6 1 1 + 5 7 1 1 diff --git a/datasets/Acyclic/methyl_2-methylbutyl_sulfide.ct b/datasets/Acyclic/methyl_2-methylbutyl_sulfide.ct new file mode 100644 index 0000000..0b4c637 --- /dev/null +++ b/datasets/Acyclic/methyl_2-methylbutyl_sulfide.ct @@ -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 C + 0.0000 0.0000 0.0000 S + 1 4 1 1 + 2 6 1 1 + 3 7 1 1 + 4 6 1 1 + 5 6 1 1 + 5 7 1 1 diff --git a/datasets/Acyclic/methyl_nonyl_sulfide.ct b/datasets/Acyclic/methyl_nonyl_sulfide.ct new file mode 100644 index 0000000..1d98167 --- /dev/null +++ b/datasets/Acyclic/methyl_nonyl_sulfide.ct @@ -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 3 1 1 + 2 11 1 1 + 3 4 1 1 + 4 5 1 1 + 5 6 1 1 + 6 7 1 1 + 7 8 1 1 + 8 9 1 1 + 9 10 1 1 + 10 11 1 1 diff --git a/datasets/Acyclic/methyl_octyl_ether.ct b/datasets/Acyclic/methyl_octyl_ether.ct new file mode 100644 index 0000000..887308b --- /dev/null +++ b/datasets/Acyclic/methyl_octyl_ether.ct @@ -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 10 1 1 + 3 4 1 1 + 4 5 1 1 + 5 6 1 1 + 6 7 1 1 + 7 8 1 1 + 8 9 1 1 + 9 10 1 1 diff --git a/datasets/Acyclic/methyl_octyl_sulfide.ct b/datasets/Acyclic/methyl_octyl_sulfide.ct new file mode 100644 index 0000000..bc0c443 --- /dev/null +++ b/datasets/Acyclic/methyl_octyl_sulfide.ct @@ -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 S + 1 3 1 1 + 2 10 1 1 + 3 4 1 1 + 4 5 1 1 + 5 6 1 1 + 6 7 1 1 + 7 8 1 1 + 8 9 1 1 + 9 10 1 1 diff --git a/datasets/Acyclic/methyl_pentyl_ether.ct b/datasets/Acyclic/methyl_pentyl_ether.ct new file mode 100644 index 0000000..e4dbe02 --- /dev/null +++ b/datasets/Acyclic/methyl_pentyl_ether.ct @@ -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 C + 0.0000 0.0000 0.0000 O + 1 3 1 1 + 2 7 1 1 + 3 4 1 1 + 4 5 1 1 + 5 6 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/methyl_pentyl_sulfide.ct b/datasets/Acyclic/methyl_pentyl_sulfide.ct new file mode 100644 index 0000000..e942c06 --- /dev/null +++ b/datasets/Acyclic/methyl_pentyl_sulfide.ct @@ -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 C + 0.0000 0.0000 0.0000 S + 1 3 1 1 + 2 7 1 1 + 3 4 1 1 + 4 5 1 1 + 5 6 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/methyl_propyl_ether.ct b/datasets/Acyclic/methyl_propyl_ether.ct new file mode 100644 index 0000000..1435415 --- /dev/null +++ b/datasets/Acyclic/methyl_propyl_ether.ct @@ -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 5 1 1 + 3 4 1 1 + 4 5 1 1 diff --git a/datasets/Acyclic/methyl_propyl_sulfide.ct b/datasets/Acyclic/methyl_propyl_sulfide.ct new file mode 100644 index 0000000..f261df2 --- /dev/null +++ b/datasets/Acyclic/methyl_propyl_sulfide.ct @@ -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 5 1 1 + 3 4 1 1 + 4 5 1 1 diff --git a/datasets/Acyclic/methyl_tert-pentyl_ether.ct b/datasets/Acyclic/methyl_tert-pentyl_ether.ct new file mode 100644 index 0000000..092466b --- /dev/null +++ b/datasets/Acyclic/methyl_tert-pentyl_ether.ct @@ -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 C + 0.0000 0.0000 0.0000 O + 1 5 1 1 + 2 6 1 1 + 3 6 1 1 + 4 7 1 1 + 5 6 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/readme.md b/datasets/Acyclic/readme.md new file mode 100644 index 0000000..5bc76d2 --- /dev/null +++ b/datasets/Acyclic/readme.md @@ -0,0 +1,6 @@ +A database of acyclic molecules with hetero atoms (acyclic ethers, peroxides, acetals and their sulfur analogues). The dataset is concerned with the determination of the boiling point using regression (see dataset.ds) In both results presented bellow GLK stands for graph Laplacian kernel. + +# references +[1] https://brunl01.users.greyc.fr/CHEMISTRY/index.html#Acyclic + +**Attention the file dataset_bps.ds is sent to me by Benoit. The original one has some problems and now is renamed dataset_bps_old.ds.** diff --git a/datasets/Acyclic/sec-butyl_ethyl_disulfide.ct b/datasets/Acyclic/sec-butyl_ethyl_disulfide.ct new file mode 100644 index 0000000..ea87f8a --- /dev/null +++ b/datasets/Acyclic/sec-butyl_ethyl_disulfide.ct @@ -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 6 1 1 + 5 7 1 1 + 6 8 1 1 + 7 8 1 1 diff --git a/datasets/Acyclic/sec-butyl_ethyl_sulfide.ct b/datasets/Acyclic/sec-butyl_ethyl_sulfide.ct new file mode 100644 index 0000000..e45c5c6 --- /dev/null +++ b/datasets/Acyclic/sec-butyl_ethyl_sulfide.ct @@ -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 C + 0.0000 0.0000 0.0000 S + 1 4 1 1 + 2 5 1 1 + 3 6 1 1 + 4 6 1 1 + 5 7 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/sec-butyl_isobutyl_ether.ct b/datasets/Acyclic/sec-butyl_isobutyl_ether.ct new file mode 100644 index 0000000..e2d3caa --- /dev/null +++ b/datasets/Acyclic/sec-butyl_isobutyl_ether.ct @@ -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 7 1 1 + 3 7 1 1 + 4 8 1 1 + 5 8 1 1 + 6 7 1 1 + 6 9 1 1 + 8 9 1 1 diff --git a/datasets/Acyclic/sec-butyl_isobutyl_sulfide.ct b/datasets/Acyclic/sec-butyl_isobutyl_sulfide.ct new file mode 100644 index 0000000..7ca6ca7 --- /dev/null +++ b/datasets/Acyclic/sec-butyl_isobutyl_sulfide.ct @@ -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 7 1 1 + 3 7 1 1 + 4 8 1 1 + 5 8 1 1 + 6 7 1 1 + 6 9 1 1 + 8 9 1 1 diff --git a/datasets/Acyclic/sec-butyl_isopropyl_sulfide.ct b/datasets/Acyclic/sec-butyl_isopropyl_sulfide.ct new file mode 100644 index 0000000..cae3480 --- /dev/null +++ b/datasets/Acyclic/sec-butyl_isopropyl_sulfide.ct @@ -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 5 1 1 + 2 6 1 1 + 3 6 1 1 + 4 7 1 1 + 5 7 1 1 + 6 8 1 1 + 7 8 1 1 diff --git a/datasets/Acyclic/sec-butyl_methyl_ether.ct b/datasets/Acyclic/sec-butyl_methyl_ether.ct new file mode 100644 index 0000000..90efb35 --- /dev/null +++ b/datasets/Acyclic/sec-butyl_methyl_ether.ct @@ -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 4 1 1 + 2 5 1 1 + 3 6 1 1 + 4 5 1 1 + 5 6 1 1 diff --git a/datasets/Acyclic/tert-butyl_ethyl_disulfide.ct b/datasets/Acyclic/tert-butyl_ethyl_disulfide.ct new file mode 100644 index 0000000..5bf91b9 --- /dev/null +++ b/datasets/Acyclic/tert-butyl_ethyl_disulfide.ct @@ -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 6 1 1 + 3 6 1 1 + 4 6 1 1 + 5 7 1 1 + 6 8 1 1 + 7 8 1 1 diff --git a/datasets/Acyclic/tert-butyl_ethyl_sulfide.ct b/datasets/Acyclic/tert-butyl_ethyl_sulfide.ct new file mode 100644 index 0000000..6dfaa1d --- /dev/null +++ b/datasets/Acyclic/tert-butyl_ethyl_sulfide.ct @@ -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 C + 0.0000 0.0000 0.0000 S + 1 5 1 1 + 2 6 1 1 + 3 6 1 1 + 4 6 1 1 + 5 7 1 1 + 6 7 1 1 diff --git a/datasets/Acyclic/tert-butyl_isopentyl_ether.ct b/datasets/Acyclic/tert-butyl_isopentyl_ether.ct new file mode 100644 index 0000000..e25468c --- /dev/null +++ b/datasets/Acyclic/tert-butyl_isopentyl_ether.ct @@ -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 8 1 1 + 2 8 1 1 + 3 9 1 1 + 4 9 1 1 + 5 9 1 1 + 6 7 1 1 + 6 8 1 1 + 7 10 1 1 + 9 10 1 1 diff --git a/datasets/Acyclic/tert-butyl_isopropyl_ether.ct b/datasets/Acyclic/tert-butyl_isopropyl_ether.ct new file mode 100644 index 0000000..3f62f44 --- /dev/null +++ b/datasets/Acyclic/tert-butyl_isopropyl_ether.ct @@ -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 6 1 1 + 2 6 1 1 + 3 7 1 1 + 4 7 1 1 + 5 7 1 1 + 6 8 1 1 + 7 8 1 1 diff --git a/datasets/Acyclic/tert-butyl_methyl_ether.ct b/datasets/Acyclic/tert-butyl_methyl_ether.ct new file mode 100644 index 0000000..8dd3c20 --- /dev/null +++ b/datasets/Acyclic/tert-butyl_methyl_ether.ct @@ -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 5 1 1 + 2 5 1 1 + 3 5 1 1 + 4 6 1 1 + 5 6 1 1 diff --git a/datasets/Acyclic/tert-butyl_methyl_sulfide.ct b/datasets/Acyclic/tert-butyl_methyl_sulfide.ct new file mode 100644 index 0000000..c37cbe7 --- /dev/null +++ b/datasets/Acyclic/tert-butyl_methyl_sulfide.ct @@ -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 5 1 1 + 2 5 1 1 + 3 5 1 1 + 4 6 1 1 + 5 6 1 1 diff --git a/datasets/Acyclic/tert-butyl_propyl_ether.ct b/datasets/Acyclic/tert-butyl_propyl_ether.ct new file mode 100644 index 0000000..5a1211e --- /dev/null +++ b/datasets/Acyclic/tert-butyl_propyl_ether.ct @@ -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 5 1 1 + 2 7 1 1 + 3 7 1 1 + 4 7 1 1 + 5 6 1 1 + 6 8 1 1 + 7 8 1 1 diff --git a/datasets/Acyclic/tert-butyl_propyl_sulfide.ct b/datasets/Acyclic/tert-butyl_propyl_sulfide.ct new file mode 100644 index 0000000..f36729f --- /dev/null +++ b/datasets/Acyclic/tert-butyl_propyl_sulfide.ct @@ -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 5 1 1 + 2 7 1 1 + 3 7 1 1 + 4 7 1 1 + 5 6 1 1 + 6 8 1 1 + 7 8 1 1 diff --git a/datasets/Acyclic/tert-butyl_tert-pentyl_peroxide.ct b/datasets/Acyclic/tert-butyl_tert-pentyl_peroxide.ct new file mode 100644 index 0000000..8b1f525 --- /dev/null +++ b/datasets/Acyclic/tert-butyl_tert-pentyl_peroxide.ct @@ -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 7 1 1 + 2 8 1 1 + 3 8 1 1 + 4 8 1 1 + 5 9 1 1 + 6 9 1 1 + 7 9 1 1 + 8 10 1 1 + 9 11 1 1 + 10 11 1 1 diff --git a/datasets/Acyclic/testset_0.ds b/datasets/Acyclic/testset_0.ds new file mode 100644 index 0000000..66a795c --- /dev/null +++ b/datasets/Acyclic/testset_0.ds @@ -0,0 +1,19 @@ +dimethyl_ether.ct -23.7 +methyl_propyl_ether.ct 40 +diethyl_disulfide.ct 154 +diethoxymethane.ct 88 +ethyl_propyl_disulfide.ct 173.7 +ethyl_sec-butyl_ether.ct 81.2 +1,4-dimethoxybutane.ct 132.5 +sec-butyl_ethyl_sulfide.ct 133.6 +1,2-bis(ethylthio)ethane.ct 211 +ethyl_1-methylbutyl_ether.ct 106.5 +1-ethoxy-4-methoxybutane.ct 146 +ethyl_isopentyl_sulfide.ct 159 +diisobutyl_ether.ct 122.2 +2,4-dimethoxy-2-methylpentane.ct 147 +dibutyl_disulfide.ct 226 +isobutyl_isopentyl_ether.ct 139 +1,1-dipropoxypropane.ct 166.5 +bis(1-ethylpropyl)_ether.ct 162 +diisopentyl_sulfide.ct 215 diff --git a/datasets/Acyclic/testset_1.ds b/datasets/Acyclic/testset_1.ds new file mode 100644 index 0000000..0ca5f64 --- /dev/null +++ b/datasets/Acyclic/testset_1.ds @@ -0,0 +1,19 @@ +dimethyl_peroxide.ct 14 +diethyl_ether.ct 34.6 +1,1-bis(methylthio)ethane.ct 156 +2,2-dimethoxypropane.ct 83 +ethyl_isopropyl_disulfide.ct 165.5 +methyl_1-methylbutyl_ether.ct 93 +1,2-diethoxyethane.ct 123.5 +tert-butyl_ethyl_sulfide.ct 120.4 +hexyl_methyl_ether.ct 125 +ethyl_tert-pentyl_ether.ct 101 +1,4-dimethoxypentane.ct 145 +butyl_isopropyl_sulfide.ct 163.5 +isobutyl_tert-butyl_ether.ct 112 +1,4-diethoxybutane.ct 165 +diisobutyl_disulfide.ct 215 +methyl_1-methylheptyl_ether.ct 162 +1,1-diisopropoxypropane.ct 146 +bis(1-methylbutyl)_ether.ct 162 +isobutyl_4-methylpentyl_sulfide.ct 216 diff --git a/datasets/Acyclic/testset_2.ds b/datasets/Acyclic/testset_2.ds new file mode 100644 index 0000000..06bebd0 --- /dev/null +++ b/datasets/Acyclic/testset_2.ds @@ -0,0 +1,19 @@ +dimethyl_sulfide.ct 37.3 +isopropyl_methyl_ether.ct 32 +ethylthiomethylthiomethane.ct 166 +1,3-dimethoxypropane.ct 104.5 +bis(ethylthio)methane.ct 181 +diisopropyl_ether.ct 69 +1,3-dimethoxybutane.ct 120.3 +diisopropyl_sulfide.ct 120 +ethyl_pentyl_ether.ct 118 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +1,3-dimethoxypentane.ct 141 +1,3-bis(ethylthio)propane.ct 229.5 +di-tert-butyl_ether.ct 106 +dibutylsulfide.ct 188.9 +di-tert-butyl_disulfide.ct 201 +methyl_octyl_ether.ct 173 +1,3-dipropoxypropane.ct 165 +diisopentyl_ether.ct 173.2 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/testset_3.ds b/datasets/Acyclic/testset_3.ds new file mode 100644 index 0000000..fb6a3a1 --- /dev/null +++ b/datasets/Acyclic/testset_3.ds @@ -0,0 +1,18 @@ +dimethyl_disulfide.ct 109.7 +diethyl_peroxide.ct 63 +1,2-bis(methylthio)ethane.ct 183 +1-ethoxy-2-methoxyethane.ct 102 +methyl_pentyl_ether.ct 99.5 +methyl_tert-pentyl_ether.ct 86.3 +methyl_pentyl_sulfide.ct 145 +1-ethylpropyl_methyl_sulfide.ct 137 +butyl_propyl_ether.ct 117.1 +ethyl_1-ethylpropyl_ether.ct 90 +hexyl_methyl_sulfide.ct 171 +dibutyl_ether.ct 142 +isopropyl_tert-pentyl_ether.ct 114.5 +diisobutyl_sulfide.ct 170 +1,1-bis(isopropylthio)ethane.ct 205 +2-ethylhexyl_methyl_ether.ct 159.5 +1,3-diisopropoxypropane.ct 159 +dipentyl_ether.ct 186.8 diff --git a/datasets/Acyclic/testset_4.ds b/datasets/Acyclic/testset_4.ds new file mode 100644 index 0000000..8fb5f78 --- /dev/null +++ b/datasets/Acyclic/testset_4.ds @@ -0,0 +1,18 @@ +ethyl_methyl_ether.ct 10.8 +isopropyl_methyl_peroxide.ct 53.5 +butyl_methyl_ether.ct 70.3 +1,2-dimethoxypropane.ct 92 +ethyl_butyl_ether.ct 92.3 +1,2-dimethylpropyl_methyl_ether.ct 82 +butyl_ethyl_sulfide.ct 144.2 +dipropyl_disulfide.ct 195.8 +butyl_isopropyl_ether.ct 107 +dipropoxymethane.ct 137 +butyl_propyl_sulfide.ct 166 +isopentyl_propyl_ether.ct 125 +heptyl_methyl_ether.ct 151 +butyl_isobutyl_sulfide.ct 178 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +ethyl_heptyl_sulfide.ct 195 +isopropyl_heptyl_ether.ct 173 diff --git a/datasets/Acyclic/testset_5.ds b/datasets/Acyclic/testset_5.ds new file mode 100644 index 0000000..b3b22a6 --- /dev/null +++ b/datasets/Acyclic/testset_5.ds @@ -0,0 +1,18 @@ +ethyl_methyl_peroxide.ct 39 +1,1-dimethoxyethane.ct 64.4 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_sulfide.ct 107.4 +dipropyl_ether.ct 90.1 +1,1-diethoxyethane.ct 103 +dipropyl_sulfide.ct 142.8 +diisopropyl_disulfide.ct 177.2 +isobutyl_propyl_ether.ct 102.5 +2,2-diethoxypropane.ct 114 +isobutyl_propyl_sulfide.ct 155 +butyl_isobutyl_ether.ct 132 +1-ethylpropyl_propyl_ether.ct 128.5 +di-tert-butyl_sulfide.ct 148.5 +ethyl_heptyl_ether.ct 165.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +methyl_octyl_sulfide.ct 218 +heptyl_propyl_ether.ct 187 diff --git a/datasets/Acyclic/testset_6.ds b/datasets/Acyclic/testset_6.ds new file mode 100644 index 0000000..27af996 --- /dev/null +++ b/datasets/Acyclic/testset_6.ds @@ -0,0 +1,18 @@ +dimethoxymethane.ct 42 +1,2-dimethoxyethane.ct 84.7 +ethyl_isopropyl_ether.ct 52.5 +butyl_methyl_sulfide.ct 123.2 +isopropyl_propyl_ether.ct 80.2 +1,1-dimethoxy-2-methylpropane.ct 103.5 +isopropyl_propyl_sulfide.ct 132 +sec-butyl_ethyl_disulfide.ct 181 +ethyl_isopentyl_ether.ct 112 +1-ethoxy-1-propoxyethane.ct 126 +isobutyl_isopropyl_sulfide.ct 145 +butyl_sec-butyl_ether.ct 130.5 +di-tert-butyl_peroxide.ct 109.5 +di-sec-butyl_sulfide.ct 165 +butyl_isopentyl_ether.ct 157 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +bis(butylthio)methane.ct 250 +isopentyl_pentyl_ether.ct 174 diff --git a/datasets/Acyclic/testset_7.ds b/datasets/Acyclic/testset_7.ds new file mode 100644 index 0000000..361e0fa --- /dev/null +++ b/datasets/Acyclic/testset_7.ds @@ -0,0 +1,18 @@ +ethyl_methyl_sulfide.ct 66.6 +methyl_propyl_sulfide.ct 95.5 +isobutyl_methyl_ether.ct 59 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_isobutyl_ether.ct 82 +2-ethoxy-2-methoxypropane.ct 96 +ethyl_isobutyl_sulfide.ct 134.2 +isopropyl_propyl_disulfide.ct 185.9 +tert-butyl_propyl_ether.ct 97.4 +1,1-diethoxypropane.ct 124 +ethyl_2-methylbutyl_sulfide.ct 159 +butyl_tert-butyl_ether.ct 125 +1,1-diisopropoxyethane.ct 126 +butyl_sec-butyl_sulfide.ct 177 +tert-butyl_isopentyl_ether.ct 139 +tert-butyl_tert-pentyl_peroxide.ct 126 +2,2-bis(propylthio)propane.ct 235 +methyl_1-methyloctyl_ether.ct 188.5 diff --git a/datasets/Acyclic/testset_8.ds b/datasets/Acyclic/testset_8.ds new file mode 100644 index 0000000..2face29 --- /dev/null +++ b/datasets/Acyclic/testset_8.ds @@ -0,0 +1,18 @@ +ethyl_methyl_disulfide.ct 135 +diethyl_sulfide.ct 92 +sec-butyl_methyl_ether.ct 59.5 +ethyl_propyl_sulfide.ct 118.5 +isopentyl_methyl_ether.ct 91.2 +1,1-dimethoxybutane.ct 112 +isopentyl_methyl_sulfide.ct 137 +tert-butyl_ethyl_disulfide.ct 175.7 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +1,3-diethoxypropane.ct 140.5 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isobutyl_ether.ct 122 +1,1-dipropoxyethane.ct 147 +sec-butyl_isobutyl_sulfide.ct 167 +butyl_pentyl_ether.ct 163 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +ethyl_octyl_ether.ct 186.5 +di-tert-pentyl_sulfide.ct 199 diff --git a/datasets/Acyclic/testset_9.ds b/datasets/Acyclic/testset_9.ds new file mode 100644 index 0000000..c427c66 --- /dev/null +++ b/datasets/Acyclic/testset_9.ds @@ -0,0 +1,18 @@ +bis(methylthio)methane.ct 148.5 +isopropyl_methyl_sulfide.ct 84.4 +tert-butyl_methyl_ether.ct 55.2 +tert-butyl_methyl_sulfide.ct 101.5 +methyl_2-methylbutyl_ether.ct 91.5 +1-methoxy-1-propoxyethane.ct 104 +methyl_2-methylbutyl_sulfide.ct 139 +1,1-bis(ethylthio)ethane.ct 186 +tert-butyl_isopropyl_ether.ct 87.6 +1,5-dimethoxypentane.ct 157.5 +sec-butyl_isopropyl_sulfide.ct 142 +1,3-dimethylpentyl_methyl_ether.ct 121 +1,1-dimethoxyhexane.ct 158 +heptyl_methyl_sulfide.ct 195 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +1,1-diethoxypentane.ct 163 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +dipentyl_sulfide.ct 228 diff --git a/datasets/Acyclic/trainset_0.ds b/datasets/Acyclic/trainset_0.ds new file mode 100644 index 0000000..1a62e74 --- /dev/null +++ b/datasets/Acyclic/trainset_0.ds @@ -0,0 +1,164 @@ +dimethyl_peroxide.ct 14 +dimethyl_sulfide.ct 37.3 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_ether.ct 10.8 +ethyl_methyl_peroxide.ct 39 +dimethoxymethane.ct 42 +ethyl_methyl_sulfide.ct 66.6 +ethyl_methyl_disulfide.ct 135 +bis(methylthio)methane.ct 148.5 +diethyl_ether.ct 34.6 +isopropyl_methyl_ether.ct 32 +diethyl_peroxide.ct 63 +isopropyl_methyl_peroxide.ct 53.5 +1,1-dimethoxyethane.ct 64.4 +1,2-dimethoxyethane.ct 84.7 +methyl_propyl_sulfide.ct 95.5 +diethyl_sulfide.ct 92 +isopropyl_methyl_sulfide.ct 84.4 +1,1-bis(methylthio)ethane.ct 156 +ethylthiomethylthiomethane.ct 166 +1,2-bis(methylthio)ethane.ct 183 +butyl_methyl_ether.ct 70.3 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_ether.ct 52.5 +isobutyl_methyl_ether.ct 59 +sec-butyl_methyl_ether.ct 59.5 +tert-butyl_methyl_ether.ct 55.2 +2,2-dimethoxypropane.ct 83 +1,3-dimethoxypropane.ct 104.5 +1-ethoxy-2-methoxyethane.ct 102 +1,2-dimethoxypropane.ct 92 +ethyl_isopropyl_sulfide.ct 107.4 +butyl_methyl_sulfide.ct 123.2 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_propyl_sulfide.ct 118.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_isopropyl_disulfide.ct 165.5 +bis(ethylthio)methane.ct 181 +methyl_pentyl_ether.ct 99.5 +ethyl_butyl_ether.ct 92.3 +dipropyl_ether.ct 90.1 +isopropyl_propyl_ether.ct 80.2 +ethyl_isobutyl_ether.ct 82 +isopentyl_methyl_ether.ct 91.2 +methyl_2-methylbutyl_ether.ct 91.5 +methyl_1-methylbutyl_ether.ct 93 +diisopropyl_ether.ct 69 +methyl_tert-pentyl_ether.ct 86.3 +1,2-dimethylpropyl_methyl_ether.ct 82 +1,1-diethoxyethane.ct 103 +1,1-dimethoxy-2-methylpropane.ct 103.5 +2-ethoxy-2-methoxypropane.ct 96 +1,1-dimethoxybutane.ct 112 +1-methoxy-1-propoxyethane.ct 104 +1,2-diethoxyethane.ct 123.5 +1,3-dimethoxybutane.ct 120.3 +methyl_pentyl_sulfide.ct 145 +butyl_ethyl_sulfide.ct 144.2 +dipropyl_sulfide.ct 142.8 +isopropyl_propyl_sulfide.ct 132 +ethyl_isobutyl_sulfide.ct 134.2 +isopentyl_methyl_sulfide.ct 137 +methyl_2-methylbutyl_sulfide.ct 139 +tert-butyl_ethyl_sulfide.ct 120.4 +diisopropyl_sulfide.ct 120 +1-ethylpropyl_methyl_sulfide.ct 137 +dipropyl_disulfide.ct 195.8 +diisopropyl_disulfide.ct 177.2 +sec-butyl_ethyl_disulfide.ct 181 +isopropyl_propyl_disulfide.ct 185.9 +tert-butyl_ethyl_disulfide.ct 175.7 +1,1-bis(ethylthio)ethane.ct 186 +hexyl_methyl_ether.ct 125 +ethyl_pentyl_ether.ct 118 +butyl_propyl_ether.ct 117.1 +butyl_isopropyl_ether.ct 107 +isobutyl_propyl_ether.ct 102.5 +ethyl_isopentyl_ether.ct 112 +tert-butyl_propyl_ether.ct 97.4 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_tert-pentyl_ether.ct 101 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +ethyl_1-ethylpropyl_ether.ct 90 +dipropoxymethane.ct 137 +2,2-diethoxypropane.ct 114 +1-ethoxy-1-propoxyethane.ct 126 +1,1-diethoxypropane.ct 124 +1,3-diethoxypropane.ct 140.5 +1,5-dimethoxypentane.ct 157.5 +1,4-dimethoxypentane.ct 145 +1,3-dimethoxypentane.ct 141 +hexyl_methyl_sulfide.ct 171 +butyl_propyl_sulfide.ct 166 +isobutyl_propyl_sulfide.ct 155 +isobutyl_isopropyl_sulfide.ct 145 +ethyl_2-methylbutyl_sulfide.ct 159 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isopropyl_sulfide.ct 142 +butyl_isopropyl_sulfide.ct 163.5 +1,3-bis(ethylthio)propane.ct 229.5 +dibutyl_ether.ct 142 +isopentyl_propyl_ether.ct 125 +butyl_isobutyl_ether.ct 132 +butyl_sec-butyl_ether.ct 130.5 +butyl_tert-butyl_ether.ct 125 +sec-butyl_isobutyl_ether.ct 122 +1,3-dimethylpentyl_methyl_ether.ct 121 +isobutyl_tert-butyl_ether.ct 112 +di-tert-butyl_ether.ct 106 +isopropyl_tert-pentyl_ether.ct 114.5 +heptyl_methyl_ether.ct 151 +1-ethylpropyl_propyl_ether.ct 128.5 +di-tert-butyl_peroxide.ct 109.5 +1,1-diisopropoxyethane.ct 126 +1,1-dipropoxyethane.ct 147 +1,1-dimethoxyhexane.ct 158 +1,4-diethoxybutane.ct 165 +dibutylsulfide.ct 188.9 +diisobutyl_sulfide.ct 170 +butyl_isobutyl_sulfide.ct 178 +di-tert-butyl_sulfide.ct 148.5 +di-sec-butyl_sulfide.ct 165 +butyl_sec-butyl_sulfide.ct 177 +sec-butyl_isobutyl_sulfide.ct 167 +heptyl_methyl_sulfide.ct 195 +diisobutyl_disulfide.ct 215 +di-tert-butyl_disulfide.ct 201 +1,1-bis(isopropylthio)ethane.ct 205 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +ethyl_heptyl_ether.ct 165.5 +butyl_isopentyl_ether.ct 157 +tert-butyl_isopentyl_ether.ct 139 +butyl_pentyl_ether.ct 163 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +methyl_1-methylheptyl_ether.ct 162 +methyl_octyl_ether.ct 173 +2-ethylhexyl_methyl_ether.ct 159.5 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +tert-butyl_tert-pentyl_peroxide.ct 126 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +1,1-diethoxypentane.ct 163 +1,1-diisopropoxypropane.ct 146 +1,3-dipropoxypropane.ct 165 +1,3-diisopropoxypropane.ct 159 +ethyl_heptyl_sulfide.ct 195 +methyl_octyl_sulfide.ct 218 +bis(butylthio)methane.ct 250 +2,2-bis(propylthio)propane.ct 235 +ethyl_octyl_ether.ct 186.5 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-methylbutyl)_ether.ct 162 +diisopentyl_ether.ct 173.2 +dipentyl_ether.ct 186.8 +isopropyl_heptyl_ether.ct 173 +heptyl_propyl_ether.ct 187 +isopentyl_pentyl_ether.ct 174 +methyl_1-methyloctyl_ether.ct 188.5 +di-tert-pentyl_sulfide.ct 199 +dipentyl_sulfide.ct 228 +isobutyl_4-methylpentyl_sulfide.ct 216 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/trainset_1.ds b/datasets/Acyclic/trainset_1.ds new file mode 100644 index 0000000..5d86d48 --- /dev/null +++ b/datasets/Acyclic/trainset_1.ds @@ -0,0 +1,164 @@ +dimethyl_ether.ct -23.7 +dimethyl_sulfide.ct 37.3 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_ether.ct 10.8 +ethyl_methyl_peroxide.ct 39 +dimethoxymethane.ct 42 +ethyl_methyl_sulfide.ct 66.6 +ethyl_methyl_disulfide.ct 135 +bis(methylthio)methane.ct 148.5 +methyl_propyl_ether.ct 40 +isopropyl_methyl_ether.ct 32 +diethyl_peroxide.ct 63 +isopropyl_methyl_peroxide.ct 53.5 +1,1-dimethoxyethane.ct 64.4 +1,2-dimethoxyethane.ct 84.7 +methyl_propyl_sulfide.ct 95.5 +diethyl_sulfide.ct 92 +isopropyl_methyl_sulfide.ct 84.4 +diethyl_disulfide.ct 154 +ethylthiomethylthiomethane.ct 166 +1,2-bis(methylthio)ethane.ct 183 +butyl_methyl_ether.ct 70.3 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_ether.ct 52.5 +isobutyl_methyl_ether.ct 59 +sec-butyl_methyl_ether.ct 59.5 +tert-butyl_methyl_ether.ct 55.2 +diethoxymethane.ct 88 +1,3-dimethoxypropane.ct 104.5 +1-ethoxy-2-methoxyethane.ct 102 +1,2-dimethoxypropane.ct 92 +ethyl_isopropyl_sulfide.ct 107.4 +butyl_methyl_sulfide.ct 123.2 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_propyl_sulfide.ct 118.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_propyl_disulfide.ct 173.7 +bis(ethylthio)methane.ct 181 +methyl_pentyl_ether.ct 99.5 +ethyl_butyl_ether.ct 92.3 +dipropyl_ether.ct 90.1 +isopropyl_propyl_ether.ct 80.2 +ethyl_isobutyl_ether.ct 82 +isopentyl_methyl_ether.ct 91.2 +methyl_2-methylbutyl_ether.ct 91.5 +ethyl_sec-butyl_ether.ct 81.2 +diisopropyl_ether.ct 69 +methyl_tert-pentyl_ether.ct 86.3 +1,2-dimethylpropyl_methyl_ether.ct 82 +1,1-diethoxyethane.ct 103 +1,1-dimethoxy-2-methylpropane.ct 103.5 +2-ethoxy-2-methoxypropane.ct 96 +1,1-dimethoxybutane.ct 112 +1-methoxy-1-propoxyethane.ct 104 +1,4-dimethoxybutane.ct 132.5 +1,3-dimethoxybutane.ct 120.3 +methyl_pentyl_sulfide.ct 145 +butyl_ethyl_sulfide.ct 144.2 +dipropyl_sulfide.ct 142.8 +isopropyl_propyl_sulfide.ct 132 +ethyl_isobutyl_sulfide.ct 134.2 +isopentyl_methyl_sulfide.ct 137 +methyl_2-methylbutyl_sulfide.ct 139 +sec-butyl_ethyl_sulfide.ct 133.6 +diisopropyl_sulfide.ct 120 +1-ethylpropyl_methyl_sulfide.ct 137 +dipropyl_disulfide.ct 195.8 +diisopropyl_disulfide.ct 177.2 +sec-butyl_ethyl_disulfide.ct 181 +isopropyl_propyl_disulfide.ct 185.9 +tert-butyl_ethyl_disulfide.ct 175.7 +1,1-bis(ethylthio)ethane.ct 186 +1,2-bis(ethylthio)ethane.ct 211 +ethyl_pentyl_ether.ct 118 +butyl_propyl_ether.ct 117.1 +butyl_isopropyl_ether.ct 107 +isobutyl_propyl_ether.ct 102.5 +ethyl_isopentyl_ether.ct 112 +tert-butyl_propyl_ether.ct 97.4 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_1-methylbutyl_ether.ct 106.5 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +ethyl_1-ethylpropyl_ether.ct 90 +dipropoxymethane.ct 137 +2,2-diethoxypropane.ct 114 +1-ethoxy-1-propoxyethane.ct 126 +1,1-diethoxypropane.ct 124 +1,3-diethoxypropane.ct 140.5 +1,5-dimethoxypentane.ct 157.5 +1-ethoxy-4-methoxybutane.ct 146 +1,3-dimethoxypentane.ct 141 +hexyl_methyl_sulfide.ct 171 +butyl_propyl_sulfide.ct 166 +isobutyl_propyl_sulfide.ct 155 +isobutyl_isopropyl_sulfide.ct 145 +ethyl_2-methylbutyl_sulfide.ct 159 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isopropyl_sulfide.ct 142 +ethyl_isopentyl_sulfide.ct 159 +1,3-bis(ethylthio)propane.ct 229.5 +dibutyl_ether.ct 142 +isopentyl_propyl_ether.ct 125 +butyl_isobutyl_ether.ct 132 +butyl_sec-butyl_ether.ct 130.5 +butyl_tert-butyl_ether.ct 125 +sec-butyl_isobutyl_ether.ct 122 +1,3-dimethylpentyl_methyl_ether.ct 121 +diisobutyl_ether.ct 122.2 +di-tert-butyl_ether.ct 106 +isopropyl_tert-pentyl_ether.ct 114.5 +heptyl_methyl_ether.ct 151 +1-ethylpropyl_propyl_ether.ct 128.5 +di-tert-butyl_peroxide.ct 109.5 +1,1-diisopropoxyethane.ct 126 +1,1-dipropoxyethane.ct 147 +1,1-dimethoxyhexane.ct 158 +2,4-dimethoxy-2-methylpentane.ct 147 +dibutylsulfide.ct 188.9 +diisobutyl_sulfide.ct 170 +butyl_isobutyl_sulfide.ct 178 +di-tert-butyl_sulfide.ct 148.5 +di-sec-butyl_sulfide.ct 165 +butyl_sec-butyl_sulfide.ct 177 +sec-butyl_isobutyl_sulfide.ct 167 +heptyl_methyl_sulfide.ct 195 +dibutyl_disulfide.ct 226 +di-tert-butyl_disulfide.ct 201 +1,1-bis(isopropylthio)ethane.ct 205 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +ethyl_heptyl_ether.ct 165.5 +butyl_isopentyl_ether.ct 157 +tert-butyl_isopentyl_ether.ct 139 +butyl_pentyl_ether.ct 163 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +isobutyl_isopentyl_ether.ct 139 +methyl_octyl_ether.ct 173 +2-ethylhexyl_methyl_ether.ct 159.5 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +tert-butyl_tert-pentyl_peroxide.ct 126 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +1,1-diethoxypentane.ct 163 +1,1-dipropoxypropane.ct 166.5 +1,3-dipropoxypropane.ct 165 +1,3-diisopropoxypropane.ct 159 +ethyl_heptyl_sulfide.ct 195 +methyl_octyl_sulfide.ct 218 +bis(butylthio)methane.ct 250 +2,2-bis(propylthio)propane.ct 235 +ethyl_octyl_ether.ct 186.5 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-ethylpropyl)_ether.ct 162 +diisopentyl_ether.ct 173.2 +dipentyl_ether.ct 186.8 +isopropyl_heptyl_ether.ct 173 +heptyl_propyl_ether.ct 187 +isopentyl_pentyl_ether.ct 174 +methyl_1-methyloctyl_ether.ct 188.5 +di-tert-pentyl_sulfide.ct 199 +dipentyl_sulfide.ct 228 +diisopentyl_sulfide.ct 215 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/trainset_2.ds b/datasets/Acyclic/trainset_2.ds new file mode 100644 index 0000000..c30337a --- /dev/null +++ b/datasets/Acyclic/trainset_2.ds @@ -0,0 +1,164 @@ +dimethyl_ether.ct -23.7 +dimethyl_peroxide.ct 14 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_ether.ct 10.8 +ethyl_methyl_peroxide.ct 39 +dimethoxymethane.ct 42 +ethyl_methyl_sulfide.ct 66.6 +ethyl_methyl_disulfide.ct 135 +bis(methylthio)methane.ct 148.5 +methyl_propyl_ether.ct 40 +diethyl_ether.ct 34.6 +diethyl_peroxide.ct 63 +isopropyl_methyl_peroxide.ct 53.5 +1,1-dimethoxyethane.ct 64.4 +1,2-dimethoxyethane.ct 84.7 +methyl_propyl_sulfide.ct 95.5 +diethyl_sulfide.ct 92 +isopropyl_methyl_sulfide.ct 84.4 +diethyl_disulfide.ct 154 +1,1-bis(methylthio)ethane.ct 156 +1,2-bis(methylthio)ethane.ct 183 +butyl_methyl_ether.ct 70.3 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_ether.ct 52.5 +isobutyl_methyl_ether.ct 59 +sec-butyl_methyl_ether.ct 59.5 +tert-butyl_methyl_ether.ct 55.2 +diethoxymethane.ct 88 +2,2-dimethoxypropane.ct 83 +1-ethoxy-2-methoxyethane.ct 102 +1,2-dimethoxypropane.ct 92 +ethyl_isopropyl_sulfide.ct 107.4 +butyl_methyl_sulfide.ct 123.2 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_propyl_sulfide.ct 118.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_propyl_disulfide.ct 173.7 +ethyl_isopropyl_disulfide.ct 165.5 +methyl_pentyl_ether.ct 99.5 +ethyl_butyl_ether.ct 92.3 +dipropyl_ether.ct 90.1 +isopropyl_propyl_ether.ct 80.2 +ethyl_isobutyl_ether.ct 82 +isopentyl_methyl_ether.ct 91.2 +methyl_2-methylbutyl_ether.ct 91.5 +ethyl_sec-butyl_ether.ct 81.2 +methyl_1-methylbutyl_ether.ct 93 +methyl_tert-pentyl_ether.ct 86.3 +1,2-dimethylpropyl_methyl_ether.ct 82 +1,1-diethoxyethane.ct 103 +1,1-dimethoxy-2-methylpropane.ct 103.5 +2-ethoxy-2-methoxypropane.ct 96 +1,1-dimethoxybutane.ct 112 +1-methoxy-1-propoxyethane.ct 104 +1,4-dimethoxybutane.ct 132.5 +1,2-diethoxyethane.ct 123.5 +methyl_pentyl_sulfide.ct 145 +butyl_ethyl_sulfide.ct 144.2 +dipropyl_sulfide.ct 142.8 +isopropyl_propyl_sulfide.ct 132 +ethyl_isobutyl_sulfide.ct 134.2 +isopentyl_methyl_sulfide.ct 137 +methyl_2-methylbutyl_sulfide.ct 139 +sec-butyl_ethyl_sulfide.ct 133.6 +tert-butyl_ethyl_sulfide.ct 120.4 +1-ethylpropyl_methyl_sulfide.ct 137 +dipropyl_disulfide.ct 195.8 +diisopropyl_disulfide.ct 177.2 +sec-butyl_ethyl_disulfide.ct 181 +isopropyl_propyl_disulfide.ct 185.9 +tert-butyl_ethyl_disulfide.ct 175.7 +1,1-bis(ethylthio)ethane.ct 186 +1,2-bis(ethylthio)ethane.ct 211 +hexyl_methyl_ether.ct 125 +butyl_propyl_ether.ct 117.1 +butyl_isopropyl_ether.ct 107 +isobutyl_propyl_ether.ct 102.5 +ethyl_isopentyl_ether.ct 112 +tert-butyl_propyl_ether.ct 97.4 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_1-methylbutyl_ether.ct 106.5 +ethyl_tert-pentyl_ether.ct 101 +ethyl_1-ethylpropyl_ether.ct 90 +dipropoxymethane.ct 137 +2,2-diethoxypropane.ct 114 +1-ethoxy-1-propoxyethane.ct 126 +1,1-diethoxypropane.ct 124 +1,3-diethoxypropane.ct 140.5 +1,5-dimethoxypentane.ct 157.5 +1-ethoxy-4-methoxybutane.ct 146 +1,4-dimethoxypentane.ct 145 +hexyl_methyl_sulfide.ct 171 +butyl_propyl_sulfide.ct 166 +isobutyl_propyl_sulfide.ct 155 +isobutyl_isopropyl_sulfide.ct 145 +ethyl_2-methylbutyl_sulfide.ct 159 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isopropyl_sulfide.ct 142 +ethyl_isopentyl_sulfide.ct 159 +butyl_isopropyl_sulfide.ct 163.5 +dibutyl_ether.ct 142 +isopentyl_propyl_ether.ct 125 +butyl_isobutyl_ether.ct 132 +butyl_sec-butyl_ether.ct 130.5 +butyl_tert-butyl_ether.ct 125 +sec-butyl_isobutyl_ether.ct 122 +1,3-dimethylpentyl_methyl_ether.ct 121 +diisobutyl_ether.ct 122.2 +isobutyl_tert-butyl_ether.ct 112 +isopropyl_tert-pentyl_ether.ct 114.5 +heptyl_methyl_ether.ct 151 +1-ethylpropyl_propyl_ether.ct 128.5 +di-tert-butyl_peroxide.ct 109.5 +1,1-diisopropoxyethane.ct 126 +1,1-dipropoxyethane.ct 147 +1,1-dimethoxyhexane.ct 158 +2,4-dimethoxy-2-methylpentane.ct 147 +1,4-diethoxybutane.ct 165 +diisobutyl_sulfide.ct 170 +butyl_isobutyl_sulfide.ct 178 +di-tert-butyl_sulfide.ct 148.5 +di-sec-butyl_sulfide.ct 165 +butyl_sec-butyl_sulfide.ct 177 +sec-butyl_isobutyl_sulfide.ct 167 +heptyl_methyl_sulfide.ct 195 +dibutyl_disulfide.ct 226 +diisobutyl_disulfide.ct 215 +1,1-bis(isopropylthio)ethane.ct 205 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +ethyl_heptyl_ether.ct 165.5 +butyl_isopentyl_ether.ct 157 +tert-butyl_isopentyl_ether.ct 139 +butyl_pentyl_ether.ct 163 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +isobutyl_isopentyl_ether.ct 139 +methyl_1-methylheptyl_ether.ct 162 +2-ethylhexyl_methyl_ether.ct 159.5 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +tert-butyl_tert-pentyl_peroxide.ct 126 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +1,1-diethoxypentane.ct 163 +1,1-dipropoxypropane.ct 166.5 +1,1-diisopropoxypropane.ct 146 +1,3-diisopropoxypropane.ct 159 +ethyl_heptyl_sulfide.ct 195 +methyl_octyl_sulfide.ct 218 +bis(butylthio)methane.ct 250 +2,2-bis(propylthio)propane.ct 235 +ethyl_octyl_ether.ct 186.5 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-ethylpropyl)_ether.ct 162 +bis(1-methylbutyl)_ether.ct 162 +dipentyl_ether.ct 186.8 +isopropyl_heptyl_ether.ct 173 +heptyl_propyl_ether.ct 187 +isopentyl_pentyl_ether.ct 174 +methyl_1-methyloctyl_ether.ct 188.5 +di-tert-pentyl_sulfide.ct 199 +dipentyl_sulfide.ct 228 +diisopentyl_sulfide.ct 215 +isobutyl_4-methylpentyl_sulfide.ct 216 diff --git a/datasets/Acyclic/trainset_3.ds b/datasets/Acyclic/trainset_3.ds new file mode 100644 index 0000000..bf754a2 --- /dev/null +++ b/datasets/Acyclic/trainset_3.ds @@ -0,0 +1,165 @@ +dimethyl_ether.ct -23.7 +dimethyl_peroxide.ct 14 +dimethyl_sulfide.ct 37.3 +ethyl_methyl_ether.ct 10.8 +ethyl_methyl_peroxide.ct 39 +dimethoxymethane.ct 42 +ethyl_methyl_sulfide.ct 66.6 +ethyl_methyl_disulfide.ct 135 +bis(methylthio)methane.ct 148.5 +methyl_propyl_ether.ct 40 +diethyl_ether.ct 34.6 +isopropyl_methyl_ether.ct 32 +isopropyl_methyl_peroxide.ct 53.5 +1,1-dimethoxyethane.ct 64.4 +1,2-dimethoxyethane.ct 84.7 +methyl_propyl_sulfide.ct 95.5 +diethyl_sulfide.ct 92 +isopropyl_methyl_sulfide.ct 84.4 +diethyl_disulfide.ct 154 +1,1-bis(methylthio)ethane.ct 156 +ethylthiomethylthiomethane.ct 166 +butyl_methyl_ether.ct 70.3 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_ether.ct 52.5 +isobutyl_methyl_ether.ct 59 +sec-butyl_methyl_ether.ct 59.5 +tert-butyl_methyl_ether.ct 55.2 +diethoxymethane.ct 88 +2,2-dimethoxypropane.ct 83 +1,3-dimethoxypropane.ct 104.5 +1,2-dimethoxypropane.ct 92 +ethyl_isopropyl_sulfide.ct 107.4 +butyl_methyl_sulfide.ct 123.2 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_propyl_sulfide.ct 118.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_propyl_disulfide.ct 173.7 +ethyl_isopropyl_disulfide.ct 165.5 +bis(ethylthio)methane.ct 181 +ethyl_butyl_ether.ct 92.3 +dipropyl_ether.ct 90.1 +isopropyl_propyl_ether.ct 80.2 +ethyl_isobutyl_ether.ct 82 +isopentyl_methyl_ether.ct 91.2 +methyl_2-methylbutyl_ether.ct 91.5 +ethyl_sec-butyl_ether.ct 81.2 +methyl_1-methylbutyl_ether.ct 93 +diisopropyl_ether.ct 69 +1,2-dimethylpropyl_methyl_ether.ct 82 +1,1-diethoxyethane.ct 103 +1,1-dimethoxy-2-methylpropane.ct 103.5 +2-ethoxy-2-methoxypropane.ct 96 +1,1-dimethoxybutane.ct 112 +1-methoxy-1-propoxyethane.ct 104 +1,4-dimethoxybutane.ct 132.5 +1,2-diethoxyethane.ct 123.5 +1,3-dimethoxybutane.ct 120.3 +butyl_ethyl_sulfide.ct 144.2 +dipropyl_sulfide.ct 142.8 +isopropyl_propyl_sulfide.ct 132 +ethyl_isobutyl_sulfide.ct 134.2 +isopentyl_methyl_sulfide.ct 137 +methyl_2-methylbutyl_sulfide.ct 139 +sec-butyl_ethyl_sulfide.ct 133.6 +tert-butyl_ethyl_sulfide.ct 120.4 +diisopropyl_sulfide.ct 120 +dipropyl_disulfide.ct 195.8 +diisopropyl_disulfide.ct 177.2 +sec-butyl_ethyl_disulfide.ct 181 +isopropyl_propyl_disulfide.ct 185.9 +tert-butyl_ethyl_disulfide.ct 175.7 +1,1-bis(ethylthio)ethane.ct 186 +1,2-bis(ethylthio)ethane.ct 211 +hexyl_methyl_ether.ct 125 +ethyl_pentyl_ether.ct 118 +butyl_isopropyl_ether.ct 107 +isobutyl_propyl_ether.ct 102.5 +ethyl_isopentyl_ether.ct 112 +tert-butyl_propyl_ether.ct 97.4 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_1-methylbutyl_ether.ct 106.5 +ethyl_tert-pentyl_ether.ct 101 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +dipropoxymethane.ct 137 +2,2-diethoxypropane.ct 114 +1-ethoxy-1-propoxyethane.ct 126 +1,1-diethoxypropane.ct 124 +1,3-diethoxypropane.ct 140.5 +1,5-dimethoxypentane.ct 157.5 +1-ethoxy-4-methoxybutane.ct 146 +1,4-dimethoxypentane.ct 145 +1,3-dimethoxypentane.ct 141 +butyl_propyl_sulfide.ct 166 +isobutyl_propyl_sulfide.ct 155 +isobutyl_isopropyl_sulfide.ct 145 +ethyl_2-methylbutyl_sulfide.ct 159 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isopropyl_sulfide.ct 142 +ethyl_isopentyl_sulfide.ct 159 +butyl_isopropyl_sulfide.ct 163.5 +1,3-bis(ethylthio)propane.ct 229.5 +isopentyl_propyl_ether.ct 125 +butyl_isobutyl_ether.ct 132 +butyl_sec-butyl_ether.ct 130.5 +butyl_tert-butyl_ether.ct 125 +sec-butyl_isobutyl_ether.ct 122 +1,3-dimethylpentyl_methyl_ether.ct 121 +diisobutyl_ether.ct 122.2 +isobutyl_tert-butyl_ether.ct 112 +di-tert-butyl_ether.ct 106 +heptyl_methyl_ether.ct 151 +1-ethylpropyl_propyl_ether.ct 128.5 +di-tert-butyl_peroxide.ct 109.5 +1,1-diisopropoxyethane.ct 126 +1,1-dipropoxyethane.ct 147 +1,1-dimethoxyhexane.ct 158 +2,4-dimethoxy-2-methylpentane.ct 147 +1,4-diethoxybutane.ct 165 +dibutylsulfide.ct 188.9 +butyl_isobutyl_sulfide.ct 178 +di-tert-butyl_sulfide.ct 148.5 +di-sec-butyl_sulfide.ct 165 +butyl_sec-butyl_sulfide.ct 177 +sec-butyl_isobutyl_sulfide.ct 167 +heptyl_methyl_sulfide.ct 195 +dibutyl_disulfide.ct 226 +diisobutyl_disulfide.ct 215 +di-tert-butyl_disulfide.ct 201 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +ethyl_heptyl_ether.ct 165.5 +butyl_isopentyl_ether.ct 157 +tert-butyl_isopentyl_ether.ct 139 +butyl_pentyl_ether.ct 163 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +isobutyl_isopentyl_ether.ct 139 +methyl_1-methylheptyl_ether.ct 162 +methyl_octyl_ether.ct 173 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +tert-butyl_tert-pentyl_peroxide.ct 126 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +1,1-diethoxypentane.ct 163 +1,1-dipropoxypropane.ct 166.5 +1,1-diisopropoxypropane.ct 146 +1,3-dipropoxypropane.ct 165 +ethyl_heptyl_sulfide.ct 195 +methyl_octyl_sulfide.ct 218 +bis(butylthio)methane.ct 250 +2,2-bis(propylthio)propane.ct 235 +ethyl_octyl_ether.ct 186.5 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-ethylpropyl)_ether.ct 162 +bis(1-methylbutyl)_ether.ct 162 +diisopentyl_ether.ct 173.2 +isopropyl_heptyl_ether.ct 173 +heptyl_propyl_ether.ct 187 +isopentyl_pentyl_ether.ct 174 +methyl_1-methyloctyl_ether.ct 188.5 +di-tert-pentyl_sulfide.ct 199 +dipentyl_sulfide.ct 228 +diisopentyl_sulfide.ct 215 +isobutyl_4-methylpentyl_sulfide.ct 216 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/trainset_4.ds b/datasets/Acyclic/trainset_4.ds new file mode 100644 index 0000000..c98c9c8 --- /dev/null +++ b/datasets/Acyclic/trainset_4.ds @@ -0,0 +1,165 @@ +dimethyl_ether.ct -23.7 +dimethyl_peroxide.ct 14 +dimethyl_sulfide.ct 37.3 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_peroxide.ct 39 +dimethoxymethane.ct 42 +ethyl_methyl_sulfide.ct 66.6 +ethyl_methyl_disulfide.ct 135 +bis(methylthio)methane.ct 148.5 +methyl_propyl_ether.ct 40 +diethyl_ether.ct 34.6 +isopropyl_methyl_ether.ct 32 +diethyl_peroxide.ct 63 +1,1-dimethoxyethane.ct 64.4 +1,2-dimethoxyethane.ct 84.7 +methyl_propyl_sulfide.ct 95.5 +diethyl_sulfide.ct 92 +isopropyl_methyl_sulfide.ct 84.4 +diethyl_disulfide.ct 154 +1,1-bis(methylthio)ethane.ct 156 +ethylthiomethylthiomethane.ct 166 +1,2-bis(methylthio)ethane.ct 183 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_ether.ct 52.5 +isobutyl_methyl_ether.ct 59 +sec-butyl_methyl_ether.ct 59.5 +tert-butyl_methyl_ether.ct 55.2 +diethoxymethane.ct 88 +2,2-dimethoxypropane.ct 83 +1,3-dimethoxypropane.ct 104.5 +1-ethoxy-2-methoxyethane.ct 102 +ethyl_isopropyl_sulfide.ct 107.4 +butyl_methyl_sulfide.ct 123.2 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_propyl_sulfide.ct 118.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_propyl_disulfide.ct 173.7 +ethyl_isopropyl_disulfide.ct 165.5 +bis(ethylthio)methane.ct 181 +methyl_pentyl_ether.ct 99.5 +dipropyl_ether.ct 90.1 +isopropyl_propyl_ether.ct 80.2 +ethyl_isobutyl_ether.ct 82 +isopentyl_methyl_ether.ct 91.2 +methyl_2-methylbutyl_ether.ct 91.5 +ethyl_sec-butyl_ether.ct 81.2 +methyl_1-methylbutyl_ether.ct 93 +diisopropyl_ether.ct 69 +methyl_tert-pentyl_ether.ct 86.3 +1,1-diethoxyethane.ct 103 +1,1-dimethoxy-2-methylpropane.ct 103.5 +2-ethoxy-2-methoxypropane.ct 96 +1,1-dimethoxybutane.ct 112 +1-methoxy-1-propoxyethane.ct 104 +1,4-dimethoxybutane.ct 132.5 +1,2-diethoxyethane.ct 123.5 +1,3-dimethoxybutane.ct 120.3 +methyl_pentyl_sulfide.ct 145 +dipropyl_sulfide.ct 142.8 +isopropyl_propyl_sulfide.ct 132 +ethyl_isobutyl_sulfide.ct 134.2 +isopentyl_methyl_sulfide.ct 137 +methyl_2-methylbutyl_sulfide.ct 139 +sec-butyl_ethyl_sulfide.ct 133.6 +tert-butyl_ethyl_sulfide.ct 120.4 +diisopropyl_sulfide.ct 120 +1-ethylpropyl_methyl_sulfide.ct 137 +diisopropyl_disulfide.ct 177.2 +sec-butyl_ethyl_disulfide.ct 181 +isopropyl_propyl_disulfide.ct 185.9 +tert-butyl_ethyl_disulfide.ct 175.7 +1,1-bis(ethylthio)ethane.ct 186 +1,2-bis(ethylthio)ethane.ct 211 +hexyl_methyl_ether.ct 125 +ethyl_pentyl_ether.ct 118 +butyl_propyl_ether.ct 117.1 +isobutyl_propyl_ether.ct 102.5 +ethyl_isopentyl_ether.ct 112 +tert-butyl_propyl_ether.ct 97.4 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_1-methylbutyl_ether.ct 106.5 +ethyl_tert-pentyl_ether.ct 101 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +ethyl_1-ethylpropyl_ether.ct 90 +2,2-diethoxypropane.ct 114 +1-ethoxy-1-propoxyethane.ct 126 +1,1-diethoxypropane.ct 124 +1,3-diethoxypropane.ct 140.5 +1,5-dimethoxypentane.ct 157.5 +1-ethoxy-4-methoxybutane.ct 146 +1,4-dimethoxypentane.ct 145 +1,3-dimethoxypentane.ct 141 +hexyl_methyl_sulfide.ct 171 +isobutyl_propyl_sulfide.ct 155 +isobutyl_isopropyl_sulfide.ct 145 +ethyl_2-methylbutyl_sulfide.ct 159 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isopropyl_sulfide.ct 142 +ethyl_isopentyl_sulfide.ct 159 +butyl_isopropyl_sulfide.ct 163.5 +1,3-bis(ethylthio)propane.ct 229.5 +dibutyl_ether.ct 142 +butyl_isobutyl_ether.ct 132 +butyl_sec-butyl_ether.ct 130.5 +butyl_tert-butyl_ether.ct 125 +sec-butyl_isobutyl_ether.ct 122 +1,3-dimethylpentyl_methyl_ether.ct 121 +diisobutyl_ether.ct 122.2 +isobutyl_tert-butyl_ether.ct 112 +di-tert-butyl_ether.ct 106 +isopropyl_tert-pentyl_ether.ct 114.5 +1-ethylpropyl_propyl_ether.ct 128.5 +di-tert-butyl_peroxide.ct 109.5 +1,1-diisopropoxyethane.ct 126 +1,1-dipropoxyethane.ct 147 +1,1-dimethoxyhexane.ct 158 +2,4-dimethoxy-2-methylpentane.ct 147 +1,4-diethoxybutane.ct 165 +dibutylsulfide.ct 188.9 +diisobutyl_sulfide.ct 170 +di-tert-butyl_sulfide.ct 148.5 +di-sec-butyl_sulfide.ct 165 +butyl_sec-butyl_sulfide.ct 177 +sec-butyl_isobutyl_sulfide.ct 167 +heptyl_methyl_sulfide.ct 195 +dibutyl_disulfide.ct 226 +diisobutyl_disulfide.ct 215 +di-tert-butyl_disulfide.ct 201 +1,1-bis(isopropylthio)ethane.ct 205 +ethyl_heptyl_ether.ct 165.5 +butyl_isopentyl_ether.ct 157 +tert-butyl_isopentyl_ether.ct 139 +butyl_pentyl_ether.ct 163 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +isobutyl_isopentyl_ether.ct 139 +methyl_1-methylheptyl_ether.ct 162 +methyl_octyl_ether.ct 173 +2-ethylhexyl_methyl_ether.ct 159.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +tert-butyl_tert-pentyl_peroxide.ct 126 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +1,1-diethoxypentane.ct 163 +1,1-dipropoxypropane.ct 166.5 +1,1-diisopropoxypropane.ct 146 +1,3-dipropoxypropane.ct 165 +1,3-diisopropoxypropane.ct 159 +methyl_octyl_sulfide.ct 218 +bis(butylthio)methane.ct 250 +2,2-bis(propylthio)propane.ct 235 +ethyl_octyl_ether.ct 186.5 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-ethylpropyl)_ether.ct 162 +bis(1-methylbutyl)_ether.ct 162 +diisopentyl_ether.ct 173.2 +dipentyl_ether.ct 186.8 +heptyl_propyl_ether.ct 187 +isopentyl_pentyl_ether.ct 174 +methyl_1-methyloctyl_ether.ct 188.5 +di-tert-pentyl_sulfide.ct 199 +dipentyl_sulfide.ct 228 +diisopentyl_sulfide.ct 215 +isobutyl_4-methylpentyl_sulfide.ct 216 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/trainset_5.ds b/datasets/Acyclic/trainset_5.ds new file mode 100644 index 0000000..74acc59 --- /dev/null +++ b/datasets/Acyclic/trainset_5.ds @@ -0,0 +1,165 @@ +dimethyl_ether.ct -23.7 +dimethyl_peroxide.ct 14 +dimethyl_sulfide.ct 37.3 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_ether.ct 10.8 +dimethoxymethane.ct 42 +ethyl_methyl_sulfide.ct 66.6 +ethyl_methyl_disulfide.ct 135 +bis(methylthio)methane.ct 148.5 +methyl_propyl_ether.ct 40 +diethyl_ether.ct 34.6 +isopropyl_methyl_ether.ct 32 +diethyl_peroxide.ct 63 +isopropyl_methyl_peroxide.ct 53.5 +1,2-dimethoxyethane.ct 84.7 +methyl_propyl_sulfide.ct 95.5 +diethyl_sulfide.ct 92 +isopropyl_methyl_sulfide.ct 84.4 +diethyl_disulfide.ct 154 +1,1-bis(methylthio)ethane.ct 156 +ethylthiomethylthiomethane.ct 166 +1,2-bis(methylthio)ethane.ct 183 +butyl_methyl_ether.ct 70.3 +ethyl_isopropyl_ether.ct 52.5 +isobutyl_methyl_ether.ct 59 +sec-butyl_methyl_ether.ct 59.5 +tert-butyl_methyl_ether.ct 55.2 +diethoxymethane.ct 88 +2,2-dimethoxypropane.ct 83 +1,3-dimethoxypropane.ct 104.5 +1-ethoxy-2-methoxyethane.ct 102 +1,2-dimethoxypropane.ct 92 +butyl_methyl_sulfide.ct 123.2 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_propyl_sulfide.ct 118.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_propyl_disulfide.ct 173.7 +ethyl_isopropyl_disulfide.ct 165.5 +bis(ethylthio)methane.ct 181 +methyl_pentyl_ether.ct 99.5 +ethyl_butyl_ether.ct 92.3 +isopropyl_propyl_ether.ct 80.2 +ethyl_isobutyl_ether.ct 82 +isopentyl_methyl_ether.ct 91.2 +methyl_2-methylbutyl_ether.ct 91.5 +ethyl_sec-butyl_ether.ct 81.2 +methyl_1-methylbutyl_ether.ct 93 +diisopropyl_ether.ct 69 +methyl_tert-pentyl_ether.ct 86.3 +1,2-dimethylpropyl_methyl_ether.ct 82 +1,1-dimethoxy-2-methylpropane.ct 103.5 +2-ethoxy-2-methoxypropane.ct 96 +1,1-dimethoxybutane.ct 112 +1-methoxy-1-propoxyethane.ct 104 +1,4-dimethoxybutane.ct 132.5 +1,2-diethoxyethane.ct 123.5 +1,3-dimethoxybutane.ct 120.3 +methyl_pentyl_sulfide.ct 145 +butyl_ethyl_sulfide.ct 144.2 +isopropyl_propyl_sulfide.ct 132 +ethyl_isobutyl_sulfide.ct 134.2 +isopentyl_methyl_sulfide.ct 137 +methyl_2-methylbutyl_sulfide.ct 139 +sec-butyl_ethyl_sulfide.ct 133.6 +tert-butyl_ethyl_sulfide.ct 120.4 +diisopropyl_sulfide.ct 120 +1-ethylpropyl_methyl_sulfide.ct 137 +dipropyl_disulfide.ct 195.8 +sec-butyl_ethyl_disulfide.ct 181 +isopropyl_propyl_disulfide.ct 185.9 +tert-butyl_ethyl_disulfide.ct 175.7 +1,1-bis(ethylthio)ethane.ct 186 +1,2-bis(ethylthio)ethane.ct 211 +hexyl_methyl_ether.ct 125 +ethyl_pentyl_ether.ct 118 +butyl_propyl_ether.ct 117.1 +butyl_isopropyl_ether.ct 107 +ethyl_isopentyl_ether.ct 112 +tert-butyl_propyl_ether.ct 97.4 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_1-methylbutyl_ether.ct 106.5 +ethyl_tert-pentyl_ether.ct 101 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +ethyl_1-ethylpropyl_ether.ct 90 +dipropoxymethane.ct 137 +1-ethoxy-1-propoxyethane.ct 126 +1,1-diethoxypropane.ct 124 +1,3-diethoxypropane.ct 140.5 +1,5-dimethoxypentane.ct 157.5 +1-ethoxy-4-methoxybutane.ct 146 +1,4-dimethoxypentane.ct 145 +1,3-dimethoxypentane.ct 141 +hexyl_methyl_sulfide.ct 171 +butyl_propyl_sulfide.ct 166 +isobutyl_isopropyl_sulfide.ct 145 +ethyl_2-methylbutyl_sulfide.ct 159 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isopropyl_sulfide.ct 142 +ethyl_isopentyl_sulfide.ct 159 +butyl_isopropyl_sulfide.ct 163.5 +1,3-bis(ethylthio)propane.ct 229.5 +dibutyl_ether.ct 142 +isopentyl_propyl_ether.ct 125 +butyl_sec-butyl_ether.ct 130.5 +butyl_tert-butyl_ether.ct 125 +sec-butyl_isobutyl_ether.ct 122 +1,3-dimethylpentyl_methyl_ether.ct 121 +diisobutyl_ether.ct 122.2 +isobutyl_tert-butyl_ether.ct 112 +di-tert-butyl_ether.ct 106 +isopropyl_tert-pentyl_ether.ct 114.5 +heptyl_methyl_ether.ct 151 +di-tert-butyl_peroxide.ct 109.5 +1,1-diisopropoxyethane.ct 126 +1,1-dipropoxyethane.ct 147 +1,1-dimethoxyhexane.ct 158 +2,4-dimethoxy-2-methylpentane.ct 147 +1,4-diethoxybutane.ct 165 +dibutylsulfide.ct 188.9 +diisobutyl_sulfide.ct 170 +butyl_isobutyl_sulfide.ct 178 +di-sec-butyl_sulfide.ct 165 +butyl_sec-butyl_sulfide.ct 177 +sec-butyl_isobutyl_sulfide.ct 167 +heptyl_methyl_sulfide.ct 195 +dibutyl_disulfide.ct 226 +diisobutyl_disulfide.ct 215 +di-tert-butyl_disulfide.ct 201 +1,1-bis(isopropylthio)ethane.ct 205 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +butyl_isopentyl_ether.ct 157 +tert-butyl_isopentyl_ether.ct 139 +butyl_pentyl_ether.ct 163 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +isobutyl_isopentyl_ether.ct 139 +methyl_1-methylheptyl_ether.ct 162 +methyl_octyl_ether.ct 173 +2-ethylhexyl_methyl_ether.ct 159.5 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +tert-butyl_tert-pentyl_peroxide.ct 126 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +1,1-diethoxypentane.ct 163 +1,1-dipropoxypropane.ct 166.5 +1,1-diisopropoxypropane.ct 146 +1,3-dipropoxypropane.ct 165 +1,3-diisopropoxypropane.ct 159 +ethyl_heptyl_sulfide.ct 195 +bis(butylthio)methane.ct 250 +2,2-bis(propylthio)propane.ct 235 +ethyl_octyl_ether.ct 186.5 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-ethylpropyl)_ether.ct 162 +bis(1-methylbutyl)_ether.ct 162 +diisopentyl_ether.ct 173.2 +dipentyl_ether.ct 186.8 +isopropyl_heptyl_ether.ct 173 +isopentyl_pentyl_ether.ct 174 +methyl_1-methyloctyl_ether.ct 188.5 +di-tert-pentyl_sulfide.ct 199 +dipentyl_sulfide.ct 228 +diisopentyl_sulfide.ct 215 +isobutyl_4-methylpentyl_sulfide.ct 216 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/trainset_6.ds b/datasets/Acyclic/trainset_6.ds new file mode 100644 index 0000000..693b0c6 --- /dev/null +++ b/datasets/Acyclic/trainset_6.ds @@ -0,0 +1,165 @@ +dimethyl_ether.ct -23.7 +dimethyl_peroxide.ct 14 +dimethyl_sulfide.ct 37.3 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_ether.ct 10.8 +ethyl_methyl_peroxide.ct 39 +ethyl_methyl_sulfide.ct 66.6 +ethyl_methyl_disulfide.ct 135 +bis(methylthio)methane.ct 148.5 +methyl_propyl_ether.ct 40 +diethyl_ether.ct 34.6 +isopropyl_methyl_ether.ct 32 +diethyl_peroxide.ct 63 +isopropyl_methyl_peroxide.ct 53.5 +1,1-dimethoxyethane.ct 64.4 +methyl_propyl_sulfide.ct 95.5 +diethyl_sulfide.ct 92 +isopropyl_methyl_sulfide.ct 84.4 +diethyl_disulfide.ct 154 +1,1-bis(methylthio)ethane.ct 156 +ethylthiomethylthiomethane.ct 166 +1,2-bis(methylthio)ethane.ct 183 +butyl_methyl_ether.ct 70.3 +ethyl_propyl_ether.ct 63.6 +isobutyl_methyl_ether.ct 59 +sec-butyl_methyl_ether.ct 59.5 +tert-butyl_methyl_ether.ct 55.2 +diethoxymethane.ct 88 +2,2-dimethoxypropane.ct 83 +1,3-dimethoxypropane.ct 104.5 +1-ethoxy-2-methoxyethane.ct 102 +1,2-dimethoxypropane.ct 92 +ethyl_isopropyl_sulfide.ct 107.4 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_propyl_sulfide.ct 118.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_propyl_disulfide.ct 173.7 +ethyl_isopropyl_disulfide.ct 165.5 +bis(ethylthio)methane.ct 181 +methyl_pentyl_ether.ct 99.5 +ethyl_butyl_ether.ct 92.3 +dipropyl_ether.ct 90.1 +ethyl_isobutyl_ether.ct 82 +isopentyl_methyl_ether.ct 91.2 +methyl_2-methylbutyl_ether.ct 91.5 +ethyl_sec-butyl_ether.ct 81.2 +methyl_1-methylbutyl_ether.ct 93 +diisopropyl_ether.ct 69 +methyl_tert-pentyl_ether.ct 86.3 +1,2-dimethylpropyl_methyl_ether.ct 82 +1,1-diethoxyethane.ct 103 +2-ethoxy-2-methoxypropane.ct 96 +1,1-dimethoxybutane.ct 112 +1-methoxy-1-propoxyethane.ct 104 +1,4-dimethoxybutane.ct 132.5 +1,2-diethoxyethane.ct 123.5 +1,3-dimethoxybutane.ct 120.3 +methyl_pentyl_sulfide.ct 145 +butyl_ethyl_sulfide.ct 144.2 +dipropyl_sulfide.ct 142.8 +ethyl_isobutyl_sulfide.ct 134.2 +isopentyl_methyl_sulfide.ct 137 +methyl_2-methylbutyl_sulfide.ct 139 +sec-butyl_ethyl_sulfide.ct 133.6 +tert-butyl_ethyl_sulfide.ct 120.4 +diisopropyl_sulfide.ct 120 +1-ethylpropyl_methyl_sulfide.ct 137 +dipropyl_disulfide.ct 195.8 +diisopropyl_disulfide.ct 177.2 +isopropyl_propyl_disulfide.ct 185.9 +tert-butyl_ethyl_disulfide.ct 175.7 +1,1-bis(ethylthio)ethane.ct 186 +1,2-bis(ethylthio)ethane.ct 211 +hexyl_methyl_ether.ct 125 +ethyl_pentyl_ether.ct 118 +butyl_propyl_ether.ct 117.1 +butyl_isopropyl_ether.ct 107 +isobutyl_propyl_ether.ct 102.5 +tert-butyl_propyl_ether.ct 97.4 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_1-methylbutyl_ether.ct 106.5 +ethyl_tert-pentyl_ether.ct 101 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +ethyl_1-ethylpropyl_ether.ct 90 +dipropoxymethane.ct 137 +2,2-diethoxypropane.ct 114 +1,1-diethoxypropane.ct 124 +1,3-diethoxypropane.ct 140.5 +1,5-dimethoxypentane.ct 157.5 +1-ethoxy-4-methoxybutane.ct 146 +1,4-dimethoxypentane.ct 145 +1,3-dimethoxypentane.ct 141 +hexyl_methyl_sulfide.ct 171 +butyl_propyl_sulfide.ct 166 +isobutyl_propyl_sulfide.ct 155 +ethyl_2-methylbutyl_sulfide.ct 159 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isopropyl_sulfide.ct 142 +ethyl_isopentyl_sulfide.ct 159 +butyl_isopropyl_sulfide.ct 163.5 +1,3-bis(ethylthio)propane.ct 229.5 +dibutyl_ether.ct 142 +isopentyl_propyl_ether.ct 125 +butyl_isobutyl_ether.ct 132 +butyl_tert-butyl_ether.ct 125 +sec-butyl_isobutyl_ether.ct 122 +1,3-dimethylpentyl_methyl_ether.ct 121 +diisobutyl_ether.ct 122.2 +isobutyl_tert-butyl_ether.ct 112 +di-tert-butyl_ether.ct 106 +isopropyl_tert-pentyl_ether.ct 114.5 +heptyl_methyl_ether.ct 151 +1-ethylpropyl_propyl_ether.ct 128.5 +1,1-diisopropoxyethane.ct 126 +1,1-dipropoxyethane.ct 147 +1,1-dimethoxyhexane.ct 158 +2,4-dimethoxy-2-methylpentane.ct 147 +1,4-diethoxybutane.ct 165 +dibutylsulfide.ct 188.9 +diisobutyl_sulfide.ct 170 +butyl_isobutyl_sulfide.ct 178 +di-tert-butyl_sulfide.ct 148.5 +butyl_sec-butyl_sulfide.ct 177 +sec-butyl_isobutyl_sulfide.ct 167 +heptyl_methyl_sulfide.ct 195 +dibutyl_disulfide.ct 226 +diisobutyl_disulfide.ct 215 +di-tert-butyl_disulfide.ct 201 +1,1-bis(isopropylthio)ethane.ct 205 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +ethyl_heptyl_ether.ct 165.5 +tert-butyl_isopentyl_ether.ct 139 +butyl_pentyl_ether.ct 163 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +isobutyl_isopentyl_ether.ct 139 +methyl_1-methylheptyl_ether.ct 162 +methyl_octyl_ether.ct 173 +2-ethylhexyl_methyl_ether.ct 159.5 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +tert-butyl_tert-pentyl_peroxide.ct 126 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +1,1-diethoxypentane.ct 163 +1,1-dipropoxypropane.ct 166.5 +1,1-diisopropoxypropane.ct 146 +1,3-dipropoxypropane.ct 165 +1,3-diisopropoxypropane.ct 159 +ethyl_heptyl_sulfide.ct 195 +methyl_octyl_sulfide.ct 218 +2,2-bis(propylthio)propane.ct 235 +ethyl_octyl_ether.ct 186.5 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-ethylpropyl)_ether.ct 162 +bis(1-methylbutyl)_ether.ct 162 +diisopentyl_ether.ct 173.2 +dipentyl_ether.ct 186.8 +isopropyl_heptyl_ether.ct 173 +heptyl_propyl_ether.ct 187 +methyl_1-methyloctyl_ether.ct 188.5 +di-tert-pentyl_sulfide.ct 199 +dipentyl_sulfide.ct 228 +diisopentyl_sulfide.ct 215 +isobutyl_4-methylpentyl_sulfide.ct 216 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/trainset_7.ds b/datasets/Acyclic/trainset_7.ds new file mode 100644 index 0000000..c606226 --- /dev/null +++ b/datasets/Acyclic/trainset_7.ds @@ -0,0 +1,165 @@ +dimethyl_ether.ct -23.7 +dimethyl_peroxide.ct 14 +dimethyl_sulfide.ct 37.3 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_ether.ct 10.8 +ethyl_methyl_peroxide.ct 39 +dimethoxymethane.ct 42 +ethyl_methyl_disulfide.ct 135 +bis(methylthio)methane.ct 148.5 +methyl_propyl_ether.ct 40 +diethyl_ether.ct 34.6 +isopropyl_methyl_ether.ct 32 +diethyl_peroxide.ct 63 +isopropyl_methyl_peroxide.ct 53.5 +1,1-dimethoxyethane.ct 64.4 +1,2-dimethoxyethane.ct 84.7 +diethyl_sulfide.ct 92 +isopropyl_methyl_sulfide.ct 84.4 +diethyl_disulfide.ct 154 +1,1-bis(methylthio)ethane.ct 156 +ethylthiomethylthiomethane.ct 166 +1,2-bis(methylthio)ethane.ct 183 +butyl_methyl_ether.ct 70.3 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_ether.ct 52.5 +sec-butyl_methyl_ether.ct 59.5 +tert-butyl_methyl_ether.ct 55.2 +diethoxymethane.ct 88 +2,2-dimethoxypropane.ct 83 +1,3-dimethoxypropane.ct 104.5 +1-ethoxy-2-methoxyethane.ct 102 +1,2-dimethoxypropane.ct 92 +ethyl_isopropyl_sulfide.ct 107.4 +butyl_methyl_sulfide.ct 123.2 +ethyl_propyl_sulfide.ct 118.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_propyl_disulfide.ct 173.7 +ethyl_isopropyl_disulfide.ct 165.5 +bis(ethylthio)methane.ct 181 +methyl_pentyl_ether.ct 99.5 +ethyl_butyl_ether.ct 92.3 +dipropyl_ether.ct 90.1 +isopropyl_propyl_ether.ct 80.2 +isopentyl_methyl_ether.ct 91.2 +methyl_2-methylbutyl_ether.ct 91.5 +ethyl_sec-butyl_ether.ct 81.2 +methyl_1-methylbutyl_ether.ct 93 +diisopropyl_ether.ct 69 +methyl_tert-pentyl_ether.ct 86.3 +1,2-dimethylpropyl_methyl_ether.ct 82 +1,1-diethoxyethane.ct 103 +1,1-dimethoxy-2-methylpropane.ct 103.5 +1,1-dimethoxybutane.ct 112 +1-methoxy-1-propoxyethane.ct 104 +1,4-dimethoxybutane.ct 132.5 +1,2-diethoxyethane.ct 123.5 +1,3-dimethoxybutane.ct 120.3 +methyl_pentyl_sulfide.ct 145 +butyl_ethyl_sulfide.ct 144.2 +dipropyl_sulfide.ct 142.8 +isopropyl_propyl_sulfide.ct 132 +isopentyl_methyl_sulfide.ct 137 +methyl_2-methylbutyl_sulfide.ct 139 +sec-butyl_ethyl_sulfide.ct 133.6 +tert-butyl_ethyl_sulfide.ct 120.4 +diisopropyl_sulfide.ct 120 +1-ethylpropyl_methyl_sulfide.ct 137 +dipropyl_disulfide.ct 195.8 +diisopropyl_disulfide.ct 177.2 +sec-butyl_ethyl_disulfide.ct 181 +tert-butyl_ethyl_disulfide.ct 175.7 +1,1-bis(ethylthio)ethane.ct 186 +1,2-bis(ethylthio)ethane.ct 211 +hexyl_methyl_ether.ct 125 +ethyl_pentyl_ether.ct 118 +butyl_propyl_ether.ct 117.1 +butyl_isopropyl_ether.ct 107 +isobutyl_propyl_ether.ct 102.5 +ethyl_isopentyl_ether.ct 112 +2,2-dimethylpropyl_ethyl_ether.ct 91.5 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_1-methylbutyl_ether.ct 106.5 +ethyl_tert-pentyl_ether.ct 101 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +ethyl_1-ethylpropyl_ether.ct 90 +dipropoxymethane.ct 137 +2,2-diethoxypropane.ct 114 +1-ethoxy-1-propoxyethane.ct 126 +1,3-diethoxypropane.ct 140.5 +1,5-dimethoxypentane.ct 157.5 +1-ethoxy-4-methoxybutane.ct 146 +1,4-dimethoxypentane.ct 145 +1,3-dimethoxypentane.ct 141 +hexyl_methyl_sulfide.ct 171 +butyl_propyl_sulfide.ct 166 +isobutyl_propyl_sulfide.ct 155 +isobutyl_isopropyl_sulfide.ct 145 +tert-butyl_propyl_sulfide.ct 138 +sec-butyl_isopropyl_sulfide.ct 142 +ethyl_isopentyl_sulfide.ct 159 +butyl_isopropyl_sulfide.ct 163.5 +1,3-bis(ethylthio)propane.ct 229.5 +dibutyl_ether.ct 142 +isopentyl_propyl_ether.ct 125 +butyl_isobutyl_ether.ct 132 +butyl_sec-butyl_ether.ct 130.5 +sec-butyl_isobutyl_ether.ct 122 +1,3-dimethylpentyl_methyl_ether.ct 121 +diisobutyl_ether.ct 122.2 +isobutyl_tert-butyl_ether.ct 112 +di-tert-butyl_ether.ct 106 +isopropyl_tert-pentyl_ether.ct 114.5 +heptyl_methyl_ether.ct 151 +1-ethylpropyl_propyl_ether.ct 128.5 +di-tert-butyl_peroxide.ct 109.5 +1,1-dipropoxyethane.ct 147 +1,1-dimethoxyhexane.ct 158 +2,4-dimethoxy-2-methylpentane.ct 147 +1,4-diethoxybutane.ct 165 +dibutylsulfide.ct 188.9 +diisobutyl_sulfide.ct 170 +butyl_isobutyl_sulfide.ct 178 +di-tert-butyl_sulfide.ct 148.5 +di-sec-butyl_sulfide.ct 165 +sec-butyl_isobutyl_sulfide.ct 167 +heptyl_methyl_sulfide.ct 195 +dibutyl_disulfide.ct 226 +diisobutyl_disulfide.ct 215 +di-tert-butyl_disulfide.ct 201 +1,1-bis(isopropylthio)ethane.ct 205 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +ethyl_heptyl_ether.ct 165.5 +butyl_isopentyl_ether.ct 157 +butyl_pentyl_ether.ct 163 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +isobutyl_isopentyl_ether.ct 139 +methyl_1-methylheptyl_ether.ct 162 +methyl_octyl_ether.ct 173 +2-ethylhexyl_methyl_ether.ct 159.5 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +1,1-dimethoxy-2,2-dimethylpentane.ct 164 +1,1-diethoxypentane.ct 163 +1,1-dipropoxypropane.ct 166.5 +1,1-diisopropoxypropane.ct 146 +1,3-dipropoxypropane.ct 165 +1,3-diisopropoxypropane.ct 159 +ethyl_heptyl_sulfide.ct 195 +methyl_octyl_sulfide.ct 218 +bis(butylthio)methane.ct 250 +ethyl_octyl_ether.ct 186.5 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-ethylpropyl)_ether.ct 162 +bis(1-methylbutyl)_ether.ct 162 +diisopentyl_ether.ct 173.2 +dipentyl_ether.ct 186.8 +isopropyl_heptyl_ether.ct 173 +heptyl_propyl_ether.ct 187 +isopentyl_pentyl_ether.ct 174 +di-tert-pentyl_sulfide.ct 199 +dipentyl_sulfide.ct 228 +diisopentyl_sulfide.ct 215 +isobutyl_4-methylpentyl_sulfide.ct 216 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/trainset_8.ds b/datasets/Acyclic/trainset_8.ds new file mode 100644 index 0000000..f5196c3 --- /dev/null +++ b/datasets/Acyclic/trainset_8.ds @@ -0,0 +1,165 @@ +dimethyl_ether.ct -23.7 +dimethyl_peroxide.ct 14 +dimethyl_sulfide.ct 37.3 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_ether.ct 10.8 +ethyl_methyl_peroxide.ct 39 +dimethoxymethane.ct 42 +ethyl_methyl_sulfide.ct 66.6 +bis(methylthio)methane.ct 148.5 +methyl_propyl_ether.ct 40 +diethyl_ether.ct 34.6 +isopropyl_methyl_ether.ct 32 +diethyl_peroxide.ct 63 +isopropyl_methyl_peroxide.ct 53.5 +1,1-dimethoxyethane.ct 64.4 +1,2-dimethoxyethane.ct 84.7 +methyl_propyl_sulfide.ct 95.5 +isopropyl_methyl_sulfide.ct 84.4 +diethyl_disulfide.ct 154 +1,1-bis(methylthio)ethane.ct 156 +ethylthiomethylthiomethane.ct 166 +1,2-bis(methylthio)ethane.ct 183 +butyl_methyl_ether.ct 70.3 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_ether.ct 52.5 +isobutyl_methyl_ether.ct 59 +tert-butyl_methyl_ether.ct 55.2 +diethoxymethane.ct 88 +2,2-dimethoxypropane.ct 83 +1,3-dimethoxypropane.ct 104.5 +1-ethoxy-2-methoxyethane.ct 102 +1,2-dimethoxypropane.ct 92 +ethyl_isopropyl_sulfide.ct 107.4 +butyl_methyl_sulfide.ct 123.2 +isobutyl_methyl_sulfide.ct 112.5 +tert-butyl_methyl_sulfide.ct 101.5 +ethyl_propyl_disulfide.ct 173.7 +ethyl_isopropyl_disulfide.ct 165.5 +bis(ethylthio)methane.ct 181 +methyl_pentyl_ether.ct 99.5 +ethyl_butyl_ether.ct 92.3 +dipropyl_ether.ct 90.1 +isopropyl_propyl_ether.ct 80.2 +ethyl_isobutyl_ether.ct 82 +methyl_2-methylbutyl_ether.ct 91.5 +ethyl_sec-butyl_ether.ct 81.2 +methyl_1-methylbutyl_ether.ct 93 +diisopropyl_ether.ct 69 +methyl_tert-pentyl_ether.ct 86.3 +1,2-dimethylpropyl_methyl_ether.ct 82 +1,1-diethoxyethane.ct 103 +1,1-dimethoxy-2-methylpropane.ct 103.5 +2-ethoxy-2-methoxypropane.ct 96 +1-methoxy-1-propoxyethane.ct 104 +1,4-dimethoxybutane.ct 132.5 +1,2-diethoxyethane.ct 123.5 +1,3-dimethoxybutane.ct 120.3 +methyl_pentyl_sulfide.ct 145 +butyl_ethyl_sulfide.ct 144.2 +dipropyl_sulfide.ct 142.8 +isopropyl_propyl_sulfide.ct 132 +ethyl_isobutyl_sulfide.ct 134.2 +methyl_2-methylbutyl_sulfide.ct 139 +sec-butyl_ethyl_sulfide.ct 133.6 +tert-butyl_ethyl_sulfide.ct 120.4 +diisopropyl_sulfide.ct 120 +1-ethylpropyl_methyl_sulfide.ct 137 +dipropyl_disulfide.ct 195.8 +diisopropyl_disulfide.ct 177.2 +sec-butyl_ethyl_disulfide.ct 181 +isopropyl_propyl_disulfide.ct 185.9 +1,1-bis(ethylthio)ethane.ct 186 +1,2-bis(ethylthio)ethane.ct 211 +hexyl_methyl_ether.ct 125 +ethyl_pentyl_ether.ct 118 +butyl_propyl_ether.ct 117.1 +butyl_isopropyl_ether.ct 107 +isobutyl_propyl_ether.ct 102.5 +ethyl_isopentyl_ether.ct 112 +tert-butyl_propyl_ether.ct 97.4 +tert-butyl_isopropyl_ether.ct 87.6 +ethyl_1-methylbutyl_ether.ct 106.5 +ethyl_tert-pentyl_ether.ct 101 +1,2-dimethylpropyl_ethyl_ether.ct 99.3 +ethyl_1-ethylpropyl_ether.ct 90 +dipropoxymethane.ct 137 +2,2-diethoxypropane.ct 114 +1-ethoxy-1-propoxyethane.ct 126 +1,1-diethoxypropane.ct 124 +1,5-dimethoxypentane.ct 157.5 +1-ethoxy-4-methoxybutane.ct 146 +1,4-dimethoxypentane.ct 145 +1,3-dimethoxypentane.ct 141 +hexyl_methyl_sulfide.ct 171 +butyl_propyl_sulfide.ct 166 +isobutyl_propyl_sulfide.ct 155 +isobutyl_isopropyl_sulfide.ct 145 +ethyl_2-methylbutyl_sulfide.ct 159 +sec-butyl_isopropyl_sulfide.ct 142 +ethyl_isopentyl_sulfide.ct 159 +butyl_isopropyl_sulfide.ct 163.5 +1,3-bis(ethylthio)propane.ct 229.5 +dibutyl_ether.ct 142 +isopentyl_propyl_ether.ct 125 +butyl_isobutyl_ether.ct 132 +butyl_sec-butyl_ether.ct 130.5 +butyl_tert-butyl_ether.ct 125 +1,3-dimethylpentyl_methyl_ether.ct 121 +diisobutyl_ether.ct 122.2 +isobutyl_tert-butyl_ether.ct 112 +di-tert-butyl_ether.ct 106 +isopropyl_tert-pentyl_ether.ct 114.5 +heptyl_methyl_ether.ct 151 +1-ethylpropyl_propyl_ether.ct 128.5 +di-tert-butyl_peroxide.ct 109.5 +1,1-diisopropoxyethane.ct 126 +1,1-dimethoxyhexane.ct 158 +2,4-dimethoxy-2-methylpentane.ct 147 +1,4-diethoxybutane.ct 165 +dibutylsulfide.ct 188.9 +diisobutyl_sulfide.ct 170 +butyl_isobutyl_sulfide.ct 178 +di-tert-butyl_sulfide.ct 148.5 +di-sec-butyl_sulfide.ct 165 +butyl_sec-butyl_sulfide.ct 177 +heptyl_methyl_sulfide.ct 195 +dibutyl_disulfide.ct 226 +diisobutyl_disulfide.ct 215 +di-tert-butyl_disulfide.ct 201 +1,1-bis(isopropylthio)ethane.ct 205 +1-ethyl-1,3-dimethylbutyl_methyl_ether.ct 151.5 +ethyl_heptyl_ether.ct 165.5 +butyl_isopentyl_ether.ct 157 +tert-butyl_isopentyl_ether.ct 139 +1,5-dimethylhexyl_methyl_ether.ct 153.5 +isobutyl_isopentyl_ether.ct 139 +methyl_1-methylheptyl_ether.ct 162 +methyl_octyl_ether.ct 173 +2-ethylhexyl_methyl_ether.ct 159.5 +methyl_1,1,4-trimethylpentyl_ether.ct 159.5 +3,5-dimethylhexyl_methyl_ether.ct 155.5 +ethyl_1,1,3-trimethylbutyl_ether.ct 141 +tert-butyl_tert-pentyl_peroxide.ct 126 +1,1-diethoxypentane.ct 163 +1,1-dipropoxypropane.ct 166.5 +1,1-diisopropoxypropane.ct 146 +1,3-dipropoxypropane.ct 165 +1,3-diisopropoxypropane.ct 159 +ethyl_heptyl_sulfide.ct 195 +methyl_octyl_sulfide.ct 218 +bis(butylthio)methane.ct 250 +2,2-bis(propylthio)propane.ct 235 +ethyl_1,1,3,3-tetramethylbutyl_ether.ct 156.5 +bis(1-ethylpropyl)_ether.ct 162 +bis(1-methylbutyl)_ether.ct 162 +diisopentyl_ether.ct 173.2 +dipentyl_ether.ct 186.8 +isopropyl_heptyl_ether.ct 173 +heptyl_propyl_ether.ct 187 +isopentyl_pentyl_ether.ct 174 +methyl_1-methyloctyl_ether.ct 188.5 +dipentyl_sulfide.ct 228 +diisopentyl_sulfide.ct 215 +isobutyl_4-methylpentyl_sulfide.ct 216 +methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Acyclic/trainset_9.ds b/datasets/Acyclic/trainset_9.ds new file mode 100644 index 0000000..d494de0 --- /dev/null +++ b/datasets/Acyclic/trainset_9.ds @@ -0,0 +1,165 @@ +dimethyl_ether.ct -23.7 +dimethyl_peroxide.ct 14 +dimethyl_sulfide.ct 37.3 +dimethyl_disulfide.ct 109.7 +ethyl_methyl_ether.ct 10.8 +ethyl_methyl_peroxide.ct 39 +dimethoxymethane.ct 42 +ethyl_methyl_sulfide.ct 66.6 +ethyl_methyl_disulfide.ct 135 +methyl_propyl_ether.ct 40 +diethyl_ether.ct 34.6 +isopropyl_methyl_ether.ct 32 +diethyl_peroxide.ct 63 +isopropyl_methyl_peroxide.ct 53.5 +1,1-dimethoxyethane.ct 64.4 +1,2-dimethoxyethane.ct 84.7 +methyl_propyl_sulfide.ct 95.5 +diethyl_sulfide.ct 92 +diethyl_disulfide.ct 154 +1,1-bis(methylthio)ethane.ct 156 +ethylthiomethylthiomethane.ct 166 +1,2-bis(methylthio)ethane.ct 183 +butyl_methyl_ether.ct 70.3 +ethyl_propyl_ether.ct 63.6 +ethyl_isopropyl_ether.ct 52.5 +isobutyl_methyl_ether.ct 59 +sec-butyl_methyl_ether.ct 59.5 +diethoxymethane.ct 88 +2,2-dimethoxypropane.ct 83 +1,3-dimethoxypropane.ct 104.5 +1-ethoxy-2-methoxyethane.ct 102 +1,2-dimethoxypropane.ct 92 +ethyl_isopropyl_sulfide.ct 107.4 +butyl_methyl_sulfide.ct 123.2 +isobutyl_methyl_sulfide.ct 112.5 +ethyl_propyl_sulfide.ct 118.5 +ethyl_propyl_disulfide.ct 173.7 +ethyl_isopropyl_disulfide.ct 165.5 +bis(ethylthio)methane.ct 181 +methyl_pentyl_ether.ct 99.5 +ethyl_butyl_ether.ct 92.3 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+methyl_nonyl_sulfide.ct 240 diff --git a/datasets/Monoterpenoides/1.ct b/datasets/Monoterpenoides/1.ct new file mode 100644 index 0000000..e9f0425 --- /dev/null +++ b/datasets/Monoterpenoides/1.ct @@ -0,0 +1,26 @@ + + 12 12 + -5.0223 0.0320 0.0000 O + -5.7368 0.4445 0.0000 C + -5.7368 1.2695 0.0000 C + -4.3079 1.2695 0.0000 C + -4.3079 0.4445 0.0000 C + -3.5934 0.0320 0.0000 C + -3.5934 0.8570 0.0000 C + -2.8789 0.4445 0.0000 C + -6.4512 0.0320 0.0000 C + -7.1657 0.4445 0.0000 C + -6.4513 -0.7930 0.0000 C + -7.1657 -1.2055 0.0000 O + 1 2 1 1 + 1 5 1 1 + 2 3 1 1 + 3 4 1 1 + 4 5 1 1 + 5 6 1 1 + 5 7 1 1 + 7 8 2 2 + 2 9 1 1 + 9 10 1 1 + 9 11 1 1 + 11 12 1 1 diff --git a/datasets/Monoterpenoides/1.gxl b/datasets/Monoterpenoides/1.gxl new file mode 100644 index 0000000..9e853c7 --- /dev/null +++ b/datasets/Monoterpenoides/1.gxl @@ -0,0 +1,79 @@ + + + + + + +8 + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +8 + + +1 + + +1 + + +1 + + +1 + + +1 + + +1 + + +1 + + +2 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a/datasets/Monoterpenoides/102.ct b/datasets/Monoterpenoides/102.ct new file mode 100644 index 0000000..25507fe --- /dev/null +++ b/datasets/Monoterpenoides/102.ct @@ -0,0 +1,24 @@ + + 11 11 + -6.8304 3.9723 0.0000 C + -7.5448 3.5598 0.0000 C + -7.5448 2.7348 0.0000 C + -6.8304 2.3223 0.0000 C + -6.1159 2.7348 0.0000 C + -6.1159 3.5598 0.0000 C + -6.8305 4.9206 0.0000 C + -8.2593 2.3223 0.0000 C + -8.2593 1.4973 0.0000 C + -8.9738 2.7348 0.0000 O + -8.9738 1.9098 0.0000 C + 1 2 1 1 + 2 3 1 1 + 3 4 1 1 + 4 5 2 2 + 5 6 1 1 + 1 6 2 2 + 1 7 1 1 + 3 8 1 1 + 8 9 1 1 + 8 10 1 1 + 8 11 1 1 diff --git a/datasets/Monoterpenoides/102.gxl b/datasets/Monoterpenoides/102.gxl new file mode 100644 index 0000000..87cf136 --- /dev/null +++ b/datasets/Monoterpenoides/102.gxl @@ -0,0 +1,73 @@ + + + + + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +6 + + +8 + + +6 + + +1 + + +1 + + +1 + + +2 + + +1 + + +2 + + +1 + + +1 + + +1 + + +1 + + +1 + + + diff --git a/datasets/Monoterpenoides/103.ct 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