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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
1.0 KiB
Plaintext
41 lines
1.0 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 12 11 3 0 0
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M V30 BEGIN ATOM
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M V30 1 C -1.009584 7.462501 0.000000 0
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M V30 2 R -2.308645 6.712499 0.000000 0
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M V30 3 C 0.289476 6.712499 0.000000 0
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M V30 4 C 0.289476 5.212497 0.000000 0
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M V30 5 C 1.588439 7.462501 0.000000 0
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M V30 6 C 1.588439 8.962503 0.000000 0
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M V30 7 C 2.887500 6.712499 0.000000 0
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M V30 8 O 2.887500 5.212497 0.000000 0
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M V30 9 C 4.186561 7.462501 0.000000 0
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M V30 10 C 5.485621 6.712499 0.000000 0
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M V30 11 O 6.784682 7.462501 0.000000 0
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M V30 12 R 8.083645 6.712499 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 2 1
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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 5 1 5 6
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M V30 6 1 5 7
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M V30 7 1 7 9
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M V30 8 1 7 8
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M V30 9 1 9 10
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M V30 10 1 10 11
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M V30 11 1 11 12
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M V30 END BOND
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M V30 BEGIN SGROUP
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M V30 1 SRU 0 ATOMS=(3 1 3 4) CONNECT=ht LABEL=n
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M V30 2 SRU 0 ATOMS=(4 5 6 7 8) CONNECT=hh LABEL=n
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M V30 3 SRU 0 ATOMS=(2 10 11) CONNECT=eu LABEL=n
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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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