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b55376f284
* add documentation * backup * first pass at 5-rings working * add a static method to initialize an empty parameter object * expose static method to python * additional testing * support the single bond adjustments * cleanup * preserve the symbol used in the query from a CTAB * support the way the MDL code adjusts five-ring aromaticity in query rings * in-code documentation * while we're at it, cleanup the way Q and A atoms are handled in the v3k parser * changes in response to review * make this C++14 again. * change in response to review
23 lines
484 B
Plaintext
23 lines
484 B
Plaintext
query bonds are not affected
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Mrv2007 05282013572D
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0 0 0 0 0 999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 5 5 0 0 0
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M V30 BEGIN ATOM
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M V30 1 S -4.4583 -1.3987 0 0
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M V30 2 C -5.792 -0.6287 0 0
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M V30 3 C -5.792 0.9113 0 0
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M V30 4 C -3.1247 0.9113 0 0
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M V30 5 C -3.1247 -0.6287 0 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 7 4 5
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M V30 2 7 2 3
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M V30 3 6 3 4
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M V30 4 6 1 5
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M V30 5 6 1 2
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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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