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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>
25 lines
554 B
Plaintext
25 lines
554 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 5 4 1 0 0
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M V30 BEGIN ATOM
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M V30 1 Mg -6.105000 -1.979200 0.000000 0 VAL=2
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M V30 2 Br -7.645000 -1.979200 0.000000 0
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M V30 3 C -5.335000 -3.312800 0.000000 0
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M V30 4 C -6.105000 -4.646500 0.000000 0
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M V30 5 C -3.795000 -3.312800 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 1 3
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M V30 3 1 3 4
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M V30 4 1 3 5
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M V30 END BOND
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M V30 BEGIN SGROUP
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M V30 1 SUP 0 ATOMS=(2 1 2) LABEL=MgBr
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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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