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On Mon, Nov 12, 2018 at 2:31 AM Mingye Wang ***@***.***> wrote:
Input:
[CH2:1]=[CH:2][CH:3]=[CH:4][CH2:5][H:6]
Output:
Actelion Java MolfileCreator 1.0
5 4 0 0 0 0 0 0 0 0999 V2000
3.4641 -0.5000 -0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
2.5981 -0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
1.7321 -0.5000 -0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
0.8660 -0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
0.0000 -0.5000 -0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 3 0 0 0
4 5 1 0 0 0 0
M END
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This breaks the
[CH2:1]=[CH:2][CH:3]=[CH:4][CH2:5][H:6]>>[H:6][CH2:1][CH:2]=[CH:3][CH:4]=[CH2:5]
test case from http://www.daylight.com/meetings/summerschool01/course/basics/smirks.html.Input:
Output:
The text was updated successfully, but these errors were encountered: