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56170a455d
* Add support for Marvin files * And MRV lib to the Java wrapper * And MRV lib to the Java wrapper * Removed use of void * in MarvinParser.cpp and MarvinParser.h * Changes as per code review from Greg * Changes for PR review - many virtual methods * changes as per Jonathan's comments * some suggested changes * PR review changes and fixed unit tests * after merge, changes to make it run * More PR review changes * removed unneeded std::move()s · rdkit/rdkit@b4b8b9a · GitHub * More PR review changes * fix a compile error * more defensive programming * reorder * final? PR review updates * Erata --------- Co-authored-by: Tad Hurst <tad.hurst@collaborativedrug.com> Co-authored-by: greg landrum <greg.landrum@gmail.com> Co-authored-by: tadhurst-cdd <112502803+tadhurst-cdd@users.noreply.github.com>
49 lines
1.3 KiB
Plaintext
49 lines
1.3 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 15 16 1 0 0
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M V30 BEGIN ATOM
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M V30 1 C 6.314800 -10.575100 0.000000 0
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M V30 2 C 8.910200 -10.574400 0.000000 0
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M V30 3 C 7.615000 -9.825000 0.000000 0
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M V30 4 C 8.910200 -12.075800 0.000000 0
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M V30 5 C 6.314800 -12.082500 0.000000 0
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M V30 6 C 7.618200 -12.825000 0.000000 0
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M V30 7 C 10.209300 -9.824400 0.000000 0
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M V30 8 C 11.504900 -7.575400 0.000000 0
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M V30 9 C 10.208700 -8.323300 0.000000 0
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M V30 10 C 12.805600 -8.325300 0.000000 0
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M V30 11 C 11.515200 -10.577200 0.000000 0
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M V30 12 C 12.809500 -9.818800 0.000000 0
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M V30 13 S 7.615900 -8.325000 0.000000 0
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M V30 14 P 10.210000 -12.824500 0.000000 0
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M V30 15 I 11.520600 -12.077200 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 2 3 1
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M V30 2 2 4 2
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M V30 3 1 1 5
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M V30 4 1 2 3 CFG=3
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M V30 5 2 5 6
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M V30 6 1 6 4
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M V30 7 1 2 7
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M V30 8 2 9 7
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M V30 9 2 10 8
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M V30 10 1 7 11
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M V30 11 1 8 9
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M V30 12 2 11 12
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M V30 13 1 12 10
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M V30 14 1 3 13
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M V30 15 1 4 14
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M V30 16 1 11 15
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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=(2 7 11) FIELDNAME=atropisomer -
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M V30 FIELDDISP=" 0.0000 0.0000 DRU ALL 0 0" -
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M V30 FIELDDATA="test"
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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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