mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
d7c01af9c8
* Fixes for canonicalization, and stereochemistry * chnages from code review * test that was omitted for canon correction * PR review changes * changes as per PR review * missed file checkint to make PR tests compile * PR conflict resolution * change to fix PR buld errors (hopefully) * line delete to force re-running of tests * changes as per PR review * resolve merge conflicts with master * some suggestions * revert chirality modifications when sanitization isn't being done * addl changes: no stereo percept when no sanitize * missing test expected files added --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>
46 lines
1.1 KiB
Plaintext
46 lines
1.1 KiB
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 17 16 0 0 0
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M V30 BEGIN ATOM
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M V30 1 Fe 0.687400 -2.792300 0.000000 0 VAL=-1
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M V30 2 C -2.392600 -1.482300 0.000000 0
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M V30 3 C -1.146800 -2.387500 0.000000 0
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M V30 4 C -1.622600 -3.852100 0.000000 0
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M V30 5 C -3.162600 -3.852100 0.000000 0
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M V30 6 C -3.638500 -2.387500 0.000000 0
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M V30 7 C 3.767400 -1.482300 0.000000 0
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M V30 8 C 5.013200 -2.387500 0.000000 0
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M V30 9 C 4.537400 -3.852100 0.000000 0
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M V30 10 C 2.997400 -3.852100 0.000000 0
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M V30 11 C 2.521500 -2.387500 0.000000 0
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M V30 12 P -2.392600 0.057700 0.000000 0
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M V30 13 C -3.726300 0.827700 0.000000 0
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M V30 14 C -1.059000 0.827700 0.000000 0
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M V30 15 P 3.767400 0.057700 0.000000 0
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M V30 16 C 2.433700 0.827700 0.000000 0
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M V30 17 C 5.101000 0.827700 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 3
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M V30 2 2 3 4
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M V30 3 1 4 5
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M V30 4 2 5 6
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M V30 5 1 2 6
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M V30 6 4 7 8
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M V30 7 4 8 9
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M V30 8 4 9 10
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M V30 9 4 10 11
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M V30 10 4 7 11
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M V30 11 1 12 13
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M V30 12 1 12 14
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M V30 13 1 2 12
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M V30 14 1 15 16
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M V30 15 1 15 17
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M V30 16 1 7 15
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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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