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eb2606d617
* fragmentatin of mol loses any sgroups * removed unneeded test * Fixes #7071 * simplification. tests do not pass * Changed test for sgroup retention as per PR review * Fix testing errors * attempt to get CI windows to build * removed files incorrectly committed, and removed code no longer needed --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>
26 lines
596 B
Plaintext
26 lines
596 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 6 4 1 0 0
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M V30 BEGIN ATOM
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M V30 1 Mg -6.105000 -1.979200 0.000000 0 VAL=2
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M V30 2 Br -7.645000 -1.979200 0.000000 0
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M V30 3 C -5.335000 -3.312800 0.000000 0
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M V30 4 C -6.105000 -4.646500 0.000000 0
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M V30 5 C -3.795000 -3.312800 0.000000 0
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M V30 6 O -3.795000 -5.312800 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 1 2
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M V30 2 1 1 3
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M V30 3 1 3 4
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M V30 4 1 3 5
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M V30 END BOND
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M V30 BEGIN SGROUP
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M V30 1 SUP 0 ATOMS=(2 1 2) LABEL=MgBr
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M V30 END SGROUP
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M V30 END CTAB
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M END
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