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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
20 lines
413 B
Plaintext
20 lines
413 B
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 4 3 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C 0.562846 4.082500 0.000000 0
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M V30 2 C -0.770833 3.312500 0.000000 0
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M V30 3 C -2.104512 4.082500 0.000000 0
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M V30 4 Br -0.770833 1.772500 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 2 4
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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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