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https://github.com/rdkit/rdkit.git
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73b4da2a44
* New tests for speical query atoms and atropisomers * fixed error, and used unique_ptrs * Removed test that makes GraphMol depend on GenericGroups * More to remove GraphMol dependency on GenericGroups
42 lines
1.0 KiB
Plaintext
42 lines
1.0 KiB
Plaintext
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RDKit 2D
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0 0 0 0 0 0 0 0 0 0999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 14 15 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C -4.620000 0.666850 0.000000 0
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M V30 2 C -3.080000 0.666850 0.000000 0
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M V30 3 C -2.310000 2.000550 0.000000 0
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M V30 4 C -0.770000 2.000550 0.000000 0
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M V30 5 C -0.000000 0.666850 0.000000 0
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M V30 6 C -0.770000 -0.666850 0.000000 0
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M V30 7 C -2.310000 -0.666850 0.000000 0
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M V30 8 C 0.770000 2.000550 0.000000 0
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M V30 9 C 2.310000 2.000550 0.000000 0
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M V30 10 C 3.080000 0.666850 0.000000 0
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M V30 11 C 4.620000 0.666850 0.000000 0
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M V30 12 C 2.310000 -0.666850 0.000000 0
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M V30 13 C 3.080000 -2.000550 0.000000 0
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M V30 14 C 0.770000 -0.666850 0.000000 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 2 1 CFG=1
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M V30 2 1 2 3
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M V30 3 1 3 4
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M V30 4 1 5 4 CFG=1
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M V30 5 1 5 6
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M V30 6 1 6 7
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M V30 7 1 2 7
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M V30 8 1 5 8
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M V30 9 1 8 9
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M V30 10 1 10 9
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M V30 11 1 10 11 CFG=3
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M V30 12 1 10 12
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M V30 13 1 12 13
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M V30 14 1 12 14
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M V30 15 1 5 14
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M V30 END BOND
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M V30 END CTAB
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M END
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