source: tests/Fragmentations/Fragmenting/coronene/pre/coronene.pdb@ 4c648a

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Last change on this file since 4c648a was ec7511, checked in by Frederik Heber <heber@…>, 11 years ago

FIX: CyclicStructureAnalysis falsely used DFS, skipped some cycles.

  • FIX: CyclicStructureAnalysis did use DFS instead of BFS for finding cycles. Note that CyclicStructureAnalysis with coronene would find supercycles and not the smaller interconnected ones.
  • FIX: Cycles were skipped when all bonds marked cyclic, not enough. In interconnected aromatic rings, bonds may very well be marked as cyclic from earlier extraction of cycles and yet the specific cycle might not have been found yet (e.g. coronene). In this case we now check whether this particular cycle has already been extracted and only skip if so.
  • TESTFIX: added new fragmentation regression tests on some metallic systems.
  • this is mainly for regression on bond graph detection and cycle analysis.
  • Property mode set to 100644
File size: 5.5 KB
Line 
1COMPND UNNAMED
2AUTHOR GENERATED BY OPEN BABEL 2.3.0
3HETATM 1 C LIG 1 16.170 -15.750 0.000 1.00 0.00 C
4HETATM 2 C LIG 1 16.170 -17.150 0.000 1.00 0.00 C
5HETATM 3 C LIG 1 17.382 -17.850 0.000 1.00 0.00 C
6HETATM 4 C LIG 1 18.595 -17.150 0.000 1.00 0.00 C
7HETATM 5 C LIG 1 18.595 -15.750 0.000 1.00 0.00 C
8HETATM 6 C LIG 1 17.382 -15.050 0.000 1.00 0.00 C
9HETATM 7 C LIG 1 17.382 -13.650 0.000 1.00 0.00 C
10HETATM 8 C LIG 1 16.170 -12.950 0.000 1.00 0.00 C
11HETATM 9 C LIG 1 14.958 -13.650 0.000 1.00 0.00 C
12HETATM 10 C LIG 1 14.958 -15.050 0.000 1.00 0.00 C
13HETATM 11 C LIG 1 13.745 -15.750 0.000 1.00 0.00 C
14HETATM 12 C LIG 1 13.745 -17.150 0.000 1.00 0.00 C
15HETATM 13 C LIG 1 14.958 -17.850 0.000 1.00 0.00 C
16HETATM 14 C LIG 1 14.957 -19.250 0.000 1.00 0.00 C
17HETATM 15 C LIG 1 16.170 -19.950 0.000 1.00 0.00 C
18HETATM 16 C LIG 1 17.382 -19.250 0.000 1.00 0.00 C
19HETATM 17 C LIG 1 18.595 -19.950 0.000 1.00 0.00 C
20HETATM 18 C LIG 1 19.807 -19.250 0.000 1.00 0.00 C
21HETATM 19 C LIG 1 19.807 -17.850 0.000 1.00 0.00 C
22HETATM 20 C LIG 1 21.020 -17.150 0.000 1.00 0.00 C
23HETATM 21 C LIG 1 21.020 -15.750 0.000 1.00 0.00 C
24HETATM 22 C LIG 1 19.807 -15.050 0.000 1.00 0.00 C
25HETATM 23 C LIG 1 19.807 -13.650 0.000 1.00 0.00 C
26HETATM 24 C LIG 1 18.595 -12.950 0.000 1.00 0.00 C
27HETATM 25 H LIG 1 16.170 -11.918 0.000 1.00 0.00 H
28HETATM 26 H LIG 1 14.064 -13.134 0.000 1.00 0.00 H
29HETATM 27 H LIG 1 12.851 -15.234 0.000 1.00 0.00 H
30HETATM 28 H LIG 1 12.851 -17.666 0.000 1.00 0.00 H
31HETATM 29 H LIG 1 14.064 -19.766 0.000 1.00 0.00 H
32HETATM 30 H LIG 1 16.170 -20.982 0.000 1.00 0.00 H
33HETATM 31 H LIG 1 18.595 -20.982 0.000 1.00 0.00 H
34HETATM 32 H LIG 1 20.701 -19.766 0.000 1.00 0.00 H
35HETATM 33 H LIG 1 21.914 -17.666 0.000 1.00 0.00 H
36HETATM 34 H LIG 1 21.914 -15.234 0.000 1.00 0.00 H
37HETATM 35 H LIG 1 20.701 -13.134 0.000 1.00 0.00 H
38HETATM 36 H LIG 1 18.595 -11.918 0.000 1.00 0.00 H
39CONECT 1 2 6 10
40CONECT 2 1 3 13
41CONECT 3 2 4 16
42CONECT 4 3 5 19
43CONECT 5 4 6 22
44CONECT 6 5 1 7
45CONECT 7 6 8 24
46CONECT 8 7 9 25
47CONECT 9 8 10 26
48CONECT 10 9 1 11
49CONECT 11 10 12 27
50CONECT 12 11 13 28
51CONECT 13 12 2 14
52CONECT 14 13 15 29
53CONECT 15 14 16 30
54CONECT 16 15 3 17
55CONECT 17 16 18 31
56CONECT 18 17 19 32
57CONECT 19 18 4 20
58CONECT 20 19 21 33
59CONECT 21 20 22 34
60CONECT 22 21 5 23
61CONECT 23 22 24 35
62CONECT 24 23 7 36
63CONECT 25 8
64CONECT 26 9
65CONECT 27 11
66CONECT 28 12
67CONECT 29 14
68CONECT 30 15
69CONECT 31 17
70CONECT 32 18
71CONECT 33 20
72CONECT 34 21
73CONECT 35 23
74CONECT 36 24
75MASTER 0 0 0 0 0 0 0 0 36 0 36 0
76END
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