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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>
37 lines
909 B
Plaintext
37 lines
909 B
Plaintext
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Mrv2311 01152402092D
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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 9 7 2 0 0
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M V30 BEGIN ATOM
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M V30 1 C -0.6669 1.54 0 0
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M V30 2 C -2.0005 2.31 0 0
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M V30 3 O 0.6668 -2.31 0 0
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M V30 4 N -2.0005 -0.77 0 0
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M V30 5 C 0.6668 -0.77 0 0
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M V30 6 C -0.6669 0 0 0
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M V30 7 N 2.0005 0 0 0
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M V30 8 C -8.6875 0.8333 0 0
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M V30 9 O -7.1559 0.6724 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 6 1
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M V30 2 1 1 2
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M V30 3 1 5 3
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M V30 4 1 6 4
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M V30 5 1 6 5
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M V30 6 1 5 7
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M V30 7 1 8 9
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M V30 END BOND
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M V30 BEGIN SGROUP
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M V30 1 DAT 0 ATOMS=(1 7) FIELDNAME=TestAtom -
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M V30 FIELDDISP=" 0.0000 0.0000 DRU ALL 0 0" -
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M V30 MRV_FIELDDISP=0 FIELDDATA=OH
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M V30 2 DAT 0 ATOMS=(2 1 2) FIELDNAME=testBond -
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M V30 FIELDDISP=" 0.0000 0.0000 DRU ALL 0 0" -
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M V30 MRV_FIELDDISP=2 FIELDDATA=wqreqwer
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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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