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!datasets/NCI1/ | |||
!datasets/NCI109/ | |||
!datasets/AIDS/ | |||
!datasets/monoterpenoides/ | |||
notebooks/results/* | |||
notebooks/check_gm/* | |||
notebooks/test_parallel/* | |||
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<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_2" to="_3"> | |||
<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_1" to="_4"> | |||
<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_1" to="_5"> | |||
<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_2" to="_6"> | |||
<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_6" to="_7"> | |||
<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_3" to="_8"> | |||
<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_8" to="_9"> | |||
<attr name="valence"><int>2</int> </attr> | |||
</edge> | |||
<edge from="_9" to="_10"> | |||
<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_9" to="_11"> | |||
<attr name="valence"><int>1</int> </attr> | |||
</edge> | |||
<edge from="_6" to="_12"> | |||
<attr name="valence"><int>2</int> </attr> | |||
</edge> | |||
</graph> | |||
</gxl> |
@@ -0,0 +1,30 @@ | |||
14 14 | |||
-7.9688 9.1964 0.0000 C | |||
-8.5521 8.6131 0.0000 C | |||
-7.3854 8.6131 0.0000 C | |||
-8.6832 9.6089 0.0000 C | |||
-7.2543 9.6089 0.0000 C | |||
-8.9646 7.8986 0.0000 C | |||
-9.7896 7.8986 0.0000 O | |||
-6.9729 7.8986 0.0000 C | |||
-6.1479 7.8986 0.0000 C | |||
-5.7354 7.1841 0.0000 C | |||
-5.7354 8.6131 0.0000 C | |||
-9.1781 7.1017 0.0000 O | |||
-4.9104 7.1841 0.0000 O | |||
-6.1479 6.4697 0.0000 O | |||
1 2 1 1 | |||
1 3 1 1 | |||
2 3 1 1 | |||
1 4 1 1 | |||
1 5 1 1 | |||
2 6 1 1 | |||
6 7 1 1 | |||
3 8 1 1 | |||
8 9 2 2 | |||
9 10 1 1 | |||
9 11 1 1 | |||
6 12 2 2 | |||
10 13 2 2 | |||
10 14 1 1 |