Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

V0.2 #16

Merged
merged 9 commits into from
Apr 14, 2020
Merged

V0.2 #16

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
9 commits
Select commit Hold shift + click to select a range
a32e965
Add class PathUpToH.
jajupmochi Apr 13, 2020
57cc316
Change names of datasets.
jajupmochi Apr 13, 2020
75e42f1
rearrange gklearn/preimage directory.
jajupmochi Apr 13, 2020
2248a13
Update tests.
jajupmochi Apr 13, 2020
b7d5ce3
Fix bugs in class PathUpToH.
jajupmochi Apr 13, 2020
92c24ff
Add class Treelet.
jajupmochi Apr 14, 2020
f337fc3
Add class WeisfeilerLehman.
jajupmochi Apr 14, 2020
a69f3c7
Add class WeisfeilerLehman.
jajupmochi Apr 14, 2020
b4e76e0
Update README.
jajupmochi Apr 14, 2020
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
The table of contents is too big for display.
Diff view
Diff view
  •  
  •  
  •  
2 changes: 2 additions & 0 deletions .gitignore
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,7 @@ datasets/*
!datasets/ds.py
!datasets/Alkane/
!datasets/acyclic/
!datasets/Acyclic/
!datasets/MAO/
!datasets/PAH/
!datasets/MUTAG/
Expand All @@ -14,6 +15,7 @@ datasets/*
!datasets/NCI109/
!datasets/AIDS/
!datasets/monoterpenoides/
!datasets/Monoterpenoides/
!datasets/Fingerprint/*.txt
!datasets/Cuneiform/*.txt
notebooks/results/*
Expand Down
2 changes: 1 addition & 1 deletion README.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ A Python package for graph kernels, graph edit distances and graph pre-image pro

## Requirements

* python==3.6.9
* python>=3.5
* numpy>=1.15.2
* scipy>=1.1.0
* matplotlib>=3.0.0
Expand Down
17 changes: 17 additions & 0 deletions datasets/Acyclic/1,1-bis(ethylthio)ethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 8 1 1
6 7 1 1
6 8 1 1
21 changes: 21 additions & 0 deletions datasets/Acyclic/1,1-bis(isopropylthio)ethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 6 1 1
2 6 1 1
3 7 1 1
4 7 1 1
5 8 1 1
6 9 1 1
7 10 1 1
8 9 1 1
8 10 1 1
13 changes: 13 additions & 0 deletions datasets/Acyclic/1,1-bis(methylthio)ethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 4 1 1
2 5 1 1
3 6 1 1
4 5 1 1
4 6 1 1
17 changes: 17 additions & 0 deletions datasets/Acyclic/1,1-diethoxyethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 8 1 1
6 7 1 1
6 8 1 1
23 changes: 23 additions & 0 deletions datasets/Acyclic/1,1-diethoxypentane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 10 1 1
6 11 1 1
7 8 1 1
8 9 1 1
9 10 1 1
9 11 1 1
19 changes: 19 additions & 0 deletions datasets/Acyclic/1,1-diethoxypropane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,19 @@

9 8
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 8 1 1
6 9 1 1
7 8 1 1
7 9 1 1
21 changes: 21 additions & 0 deletions datasets/Acyclic/1,1-diisopropoxyethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 6 1 1
2 6 1 1
3 7 1 1
4 7 1 1
5 8 1 1
6 9 1 1
7 10 1 1
8 9 1 1
8 10 1 1
23 changes: 23 additions & 0 deletions datasets/Acyclic/1,1-diisopropoxypropane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 6 1 1
2 7 1 1
3 7 1 1
4 8 1 1
5 8 1 1
6 9 1 1
7 10 1 1
8 11 1 1
9 10 1 1
9 11 1 1
23 changes: 23 additions & 0 deletions datasets/Acyclic/1,1-dimethoxy-2,2-dimethylpentane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 6 1 1
2 9 1 1
3 9 1 1
4 10 1 1
5 11 1 1
6 7 1 1
7 9 1 1
8 9 1 1
8 10 1 1
8 11 1 1
17 changes: 17 additions & 0 deletions datasets/Acyclic/1,1-dimethoxy-2-methylpropane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 5 1 1
2 5 1 1
3 7 1 1
4 8 1 1
5 6 1 1
6 7 1 1
6 8 1 1
17 changes: 17 additions & 0 deletions datasets/Acyclic/1,1-dimethoxybutane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 7 1 1
3 8 1 1
4 5 1 1
5 6 1 1
6 7 1 1
6 8 1 1
13 changes: 13 additions & 0 deletions datasets/Acyclic/1,1-dimethoxyethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 5 1 1
4 6 1 1
21 changes: 21 additions & 0 deletions datasets/Acyclic/1,1-dimethoxyhexane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 9 1 1
3 10 1 1
4 5 1 1
5 6 1 1
6 7 1 1
7 8 1 1
8 9 1 1
8 10 1 1
21 changes: 21 additions & 0 deletions datasets/Acyclic/1,1-dipropoxyethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,21 @@

10 9
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 8 1 1
4 6 1 1
5 7 1 1
6 9 1 1
7 10 1 1
8 9 1 1
8 10 1 1
23 changes: 23 additions & 0 deletions datasets/Acyclic/1,1-dipropoxypropane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@

11 10
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 4 1 1
2 5 1 1
3 6 1 1
4 7 1 1
5 8 1 1
6 9 1 1
7 10 1 1
8 11 1 1
9 10 1 1
9 11 1 1
17 changes: 17 additions & 0 deletions datasets/Acyclic/1,2-bis(ethylthio)ethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 3 1 1
2 4 1 1
3 7 1 1
4 8 1 1
5 6 1 1
5 7 1 1
6 8 1 1
13 changes: 13 additions & 0 deletions datasets/Acyclic/1,2-bis(methylthio)ethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@

6 5
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 S
0.0000 0.0000 0.0000 S
1 5 1 1
2 6 1 1
3 4 1 1
3 5 1 1
4 6 1 1
17 changes: 17 additions & 0 deletions datasets/Acyclic/1,2-diethoxyethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@

8 7
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 C
0.0000 0.0000 0.0000 O
0.0000 0.0000 0.0000 O
1 3 1 1
2 4 1 1
3 7 1 1
4 8 1 1
5 6 1 1
5 7 1 1
6 8 1 1
13 changes: 13 additions & 0 deletions datasets/Acyclic/1,2-dimethoxyethane.ct
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
Loading