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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
456 B
Plaintext
23 lines
456 B
Plaintext
Q atom
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Mrv2007 06162009022D
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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 Q 1.0833 6.435 0 0
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M V30 2 C -0.1625 5.5298 0 0
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M V30 3 C 0.3133 4.0652 0 0
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M V30 4 C 1.8533 4.0652 0 0
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M V30 5 C 2.3292 5.5298 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 1 1 2
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M V30 2 2 2 3
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M V30 3 1 3 4
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M V30 4 2 4 5
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M V30 5 1 1 5
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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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