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* add test * potential fix * whops\! * support disabling ring stereo in rankMolAtoms * pass atom ranks into the ring-stereo detection code * all tests pass * forgot a file --------- Co-authored-by: Ric R. <ricrogz@gmail.com>
97 lines
2.3 KiB
Plaintext
Executable File
97 lines
2.3 KiB
Plaintext
Executable File
Original molblock
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2D
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Structure written by MMmdl.
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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 17 18 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C 5.9462 5.2500 0.0000 0
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M V30 2 C 8.5442 5.2500 0.0000 0
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M V30 3 C 3.3481 5.2500 0.0000 0
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M V30 4 C 4.6471 6.0000 0.0000 0
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M V30 5 C 5.9462 3.7500 0.0000 0
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M V30 6 C 3.3481 3.7500 0.0000 0
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M V30 7 C 9.8433 6.0000 0.0000 0
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M V30 8 C 8.5442 3.7500 0.0000 0
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M V30 9 C 11.1423 5.2500 0.0000 0
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M V30 10 C 9.8433 3.0000 0.0000 0
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M V30 11 C 11.1423 3.7500 0.0000 0
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M V30 12 C 4.6471 3.0000 0.0000 0
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M V30 13 C 7.2452 3.0000 0.0000 0
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M V30 14 C 2.0490 6.0000 0.0000 0
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M V30 15 C 12.4414 6.0000 0.0000 0
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M V30 16 O 0.7500 5.2500 0.0000 0
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M V30 17 N 2.0490 7.5000 0.0000 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 4
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M V30 2 1 1 5
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M V30 3 1 2 7
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M V30 4 1 2 8
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M V30 5 1 3 4
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M V30 6 1 3 6
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M V30 7 1 3 14
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M V30 8 1 5 12
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M V30 9 1 5 13
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M V30 10 1 6 12
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M V30 11 1 7 9
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M V30 12 1 8 10
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M V30 13 1 8 13 CFG=3
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M V30 14 1 9 11
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M V30 15 1 9 15 CFG=3
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M V30 16 1 10 11
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M V30 17 2 14 16
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M V30 18 1 14 17
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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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$$$$
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shuffled bonds
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2D
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Structure written by MMmdl.
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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 17 18 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C 5.9462 5.2500 0.0000 0
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M V30 2 C 8.5442 5.2500 0.0000 0
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M V30 3 C 3.3481 5.2500 0.0000 0
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M V30 4 C 4.6471 6.0000 0.0000 0
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M V30 5 C 5.9462 3.7500 0.0000 0
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M V30 6 C 3.3481 3.7500 0.0000 0
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M V30 7 C 9.8433 6.0000 0.0000 0
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M V30 8 C 8.5442 3.7500 0.0000 0
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M V30 9 C 11.1423 5.2500 0.0000 0
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M V30 10 C 9.8433 3.0000 0.0000 0
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M V30 11 C 11.1423 3.7500 0.0000 0
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M V30 12 C 4.6471 3.0000 0.0000 0
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M V30 13 C 7.2452 3.0000 0.0000 0
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M V30 14 C 2.0490 6.0000 0.0000 0
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M V30 15 C 12.4414 6.0000 0.0000 0
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M V30 16 O 0.7500 5.2500 0.0000 0
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M V30 17 N 2.0490 7.5000 0.0000 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 14 1 9 11
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M V30 2 1 1 5
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M V30 5 1 3 4
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M V30 15 1 9 15 CFG=3
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M V30 18 1 14 17
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M V30 11 1 7 9
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M V30 8 1 5 12
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M V30 16 1 10 11
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M V30 9 1 5 13
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M V30 4 1 2 8
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M V30 13 1 8 13 CFG=3
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M V30 6 1 3 6
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M V30 17 2 14 16
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M V30 12 1 8 10
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M V30 1 1 1 4
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M V30 7 1 3 14
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M V30 10 1 6 12
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M V30 3 1 2 7
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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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$$$$
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