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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>
41 lines
1008 B
Plaintext
41 lines
1008 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 14 14 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C 2.775976 0.000000 0.000000 0
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M V30 2 N 1.275976 0.000000 0.000000 0
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M V30 3 N 0.394298 1.213525 0.000000 0
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M V30 4 C -1.032286 0.750000 0.000000 0
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M V30 5 S -1.032286 -0.750000 0.000000 0
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M V30 6 C 0.394298 -1.213525 0.000000 0
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M V30 7 N 0.857824 -2.640110 0.000000 0
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M V30 8 C -0.145872 -3.754828 0.000000 0
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M V30 9 C 0.317653 -5.181412 0.000000 0
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M V30 10 O -1.613093 -3.442960 0.000000 0
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M V30 11 S -2.245812 1.631678 0.000000 0
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M V30 12 N -3.459337 2.513356 0.000000 0
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M V30 13 O -1.364134 2.845203 0.000000 0
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M V30 14 O -3.127490 0.418152 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 2 3
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M V30 3 2 3 4
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M V30 4 1 4 5
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M V30 5 1 5 6
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M V30 6 2 6 7 CFG=2
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M V30 7 1 7 8
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M V30 8 1 8 9
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M V30 9 2 8 10
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M V30 10 1 4 11
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M V30 11 1 11 12
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M V30 12 2 11 13
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M V30 13 2 11 14
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M V30 14 1 6 2
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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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