Change names of datasets.

.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/*

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

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

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

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

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

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

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

datasets/Acyclic/1,1-diisopropoxypropane.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  6  1  1
+  2  7  1  1
+  3  7  1  1
+  4  8  1  1
+  5  8  1  1
+  6  9  1  1
+  7 10  1  1
+  8 11  1  1
+  9 10  1  1
+  9 11  1  1

datasets/Acyclic/1,1-dimethoxy-2,2-dimethylpentane.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  6  1  1
+  2  9  1  1
+  3  9  1  1
+  4 10  1  1
+  5 11  1  1
+  6  7  1  1
+  7  9  1  1
+  8  9  1  1
+  8 10  1  1
+  8 11  1  1

datasets/Acyclic/1,1-dimethoxy-2-methylpropane.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  5  1  1
+  2  5  1  1
+  3  7  1  1
+  4  8  1  1
+  5  6  1  1
+  6  7  1  1
+  6  8  1  1

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

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

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

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
+  2  5  1  1
+  3  8  1  1
+  4  6  1  1
+  5  7  1  1
+  6  9  1  1
+  7 10  1  1
+  8  9  1  1
+  8 10  1  1

datasets/Acyclic/1,1-dipropoxypropane.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  8  1  1
+  6  9  1  1
+  7 10  1  1
+  8 11  1  1
+  9 10  1  1
+  9 11  1  1

datasets/Acyclic/1,2-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  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

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

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

datasets/Acyclic/1,2-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  5  1  1
+  2  6  1  1
+  3  4  1  1
+  3  5  1  1
+  4  6  1  1

datasets/Acyclic/1,2-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  6  1  1
+  3  7  1  1
+  4  5  1  1
+  4  6  1  1
+  5  7  1  1

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

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

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

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    0.0000 O
+    0.0000    0.0000    0.0000 O
+  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

datasets/Acyclic/1,3-diisopropoxypropane.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  8  1  1
+  2  8  1  1
+  3  9  1  1
+  4  9  1  1
+  5  6  1  1
+  5  7  1  1
+  6 10  1  1
+  7 11  1  1
+  8 10  1  1
+  9 11  1  1

datasets/Acyclic/1,3-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  6  1  1
+  2  7  1  1
+  3  8  1  1
+  4  5  1  1
+  4  6  1  1
+  5  7  1  1
+  6  8  1  1

datasets/Acyclic/1,3-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  4  1  1
+  2  8  1  1
+  3  9  1  1
+  4  7  1  1
+  5  6  1  1
+  5  7  1  1
+  6  8  1  1
+  7  9  1  1

datasets/Acyclic/1,3-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  6  1  1
+  2  7  1  1
+  3  4  1  1
+  3  5  1  1
+  4  6  1  1
+  5  7  1  1

datasets/Acyclic/1,3-dimethylpentyl_methyl_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  8  1  1
+  4  9  1  1
+  5  7  1  1
+  6  7  1  1
+  6  8  1  1
+  8  9  1  1

datasets/Acyclic/1,3-dipropoxypropane.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  3  1  1
+  2  4  1  1
+  3  6  1  1
+  4  7  1  1
+  5  8  1  1
+  5  9  1  1
+  6 10  1  1
+  7 11  1  1
+  8 10  1  1
+  9 11  1  1

datasets/Acyclic/1,4-diethoxybutane.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
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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
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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
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datasets/Acyclic/1,5-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
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+  7  9  1  1

datasets/Acyclic/1,5-dimethylhexyl_methyl_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
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+    0.0000    0.0000    0.0000 C
+    0.0000    0.0000    0.0000 C
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+  9 10  1  1

datasets/Acyclic/1-butyl-propane-2-ol.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
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+  7  8  1  1

datasets/Acyclic/1-ethoxy-1-propoxyethane.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
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+  7  8  1  1
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datasets/Acyclic/1-ethoxy-2-methoxyethane.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
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+  4  6  1  1
+  5  7  1  1

datasets/Acyclic/1-ethoxy-4-methoxybutane.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
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datasets/Acyclic/1-ethyl-1,3-dimethylbutyl_methyl_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
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+  7  9  1  1
+  9 10  1  1

datasets/Acyclic/1-ethylpropyl_methyl_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
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+  5  6  1  1
+  6  7  1  1

datasets/Acyclic/1-ethylpropyl_propyl_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
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datasets/Acyclic/1-methoxy-1-propoxyethane.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
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+  6  8  1  1

datasets/Acyclic/2,2-bis(propylthio)propane.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
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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
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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
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datasets/Acyclic/2,2-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
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datasets/Acyclic/2,4-dimethoxy-2-methylpentane.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
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+  8 10  1  1

datasets/Acyclic/2-ethoxy-2-methoxypropane.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
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datasets/Acyclic/2-ethylhexyl_methyl_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
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datasets/Acyclic/3,5-dimethylhexyl_methyl_ether.ct

@@ -0,0 +1,21 @@
+
+ 10 9
+    0.0000    0.0000    0.0000 C
+    0.0000    0.0000    0.0000 C
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datasets/Acyclic/bis(1-ethylpropyl)_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
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datasets/Acyclic/bis(1-methylbutyl)_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
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datasets/Acyclic/bis(butylthio)methane.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
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datasets/Acyclic/bis(ethylthio)methane.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
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datasets/Acyclic/bis(methylthio)methane.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
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+  1  4  1  1
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datasets/Acyclic/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
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datasets/Acyclic/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
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datasets/Acyclic/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
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datasets/Acyclic/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
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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
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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

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

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

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

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

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

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

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

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

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

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

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
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+    0.0000    0.0000    0.0000 C
+    0.0000    0.0000    0.0000 S
+  1  5  1  1
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+  4  8  1  1
+  5  7  1  1
+  6  8  1  1
+  7  9  1  1
+  8  9  1  1

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
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+    0.0000    0.0000    0.0000 C
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+    0.0000    0.0000    0.0000 S
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+  6  8  1  1
+  7  9  1  1
+  8 10  1  1
+  9 10  1  1

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
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+  5  8  1  1
+  6  8  1  1
+  7  9  1  1
+  8  9  1  1

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
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+  6  8  1  1
+  7  9  1  1
+  8 10  1  1
+  9 10  1  1

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
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+  4  8  1  1
+  5  8  1  1
+  6  8  1  1
+  7  9  1  1
+  8  9  1  1

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
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+  5 10  1  1
+  6 10  1  1
+  7  9  1  1
+  8 10  1  1
+  9 11  1  1
+ 10 11  1  1

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

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
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+  6  8  1  1
+  7  9  1  1
+  8  9  1  1

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

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

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

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

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

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

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
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+  4  8  1  1
+  5  7  1  1
+  5  9  1  1
+  6  8  1  1
+  6 10  1  1
+  9 10  1  1

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
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+  5  7  1  1
+  5  9  1  1
+  6  8  1  1
+  6  9  1  1

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
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+  5  7  1  1
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+  6  8  1  1
+  6  9  1  1

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
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+  6 10  1  1
+  7 11  1  1
+  8 11  1  1

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
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+    0.0000    0.0000    0.0000 C
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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
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+  1  5  1  1
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+  6  8  1  1
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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
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+  4  6  1  1
+  5  7  1  1
+  6  7  1  1

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
+    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
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+  3  6  1  1
+  4  6  1  1
+  5  7  1  1
+  6  7  1  1

datasets/Acyclic/dimethoxymethane.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 O
+    0.0000    0.0000    0.0000 O
+  1  4  1  1
+  2  5  1  1
+  3  4  1  1
+  3  5  1  1

datasets/Acyclic/dimethyl_disulfide.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 S
+    0.0000    0.0000    0.0000 S
+  1  3  1  1
+  2  4  1  1
+  3  4  1  1

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