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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>
28 lines
638 B
Plaintext
28 lines
638 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 8 7 0 0 0
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M V30 BEGIN ATOM
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M V30 1 Cl 0.875336 0.093324 0.000000 0
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M V30 2 C -0.458333 -0.676693 0.000000 0
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M V30 3 Br -1.792003 0.093324 0.000000 0
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M V30 4 I -0.458333 -2.216727 0.000000 0
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M V30 5 C 0.787553 1.768496 0.000000 0
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M V30 6 C 0.626579 3.300060 0.000000 0
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M V30 7 C -0.780281 3.926435 0.000000 0
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M V30 8 C -0.458333 0.863307 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 1 2 4 CFG=3
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M V30 4 2 5 6
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M V30 5 1 6 7
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M V30 6 1 5 8
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M V30 7 1 2 8
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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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