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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>
38 lines
905 B
Plaintext
38 lines
905 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 12 13 0 0 1
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M V30 BEGIN ATOM
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M V30 1 C 9.002600 -4.718800 0.000000 0
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M V30 2 C 9.002600 -5.719400 0.000000 0
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M V30 3 C 8.051200 -4.410100 0.000000 0
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M V30 4 C 7.464900 -5.218900 0.000000 0
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M V30 5 N 8.051200 -6.027700 0.000000 0
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M V30 6 C 6.464400 -5.218900 0.000000 0
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M V30 7 C 5.964700 -4.353300 0.000000 0
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M V30 8 C 4.965000 -4.353300 0.000000 0
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M V30 9 C 4.464300 -5.218900 0.000000 0
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M V30 10 C 4.965000 -6.085300 0.000000 0
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M V30 11 C 5.964700 -6.085300 0.000000 0
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M V30 12 C 7.742700 -6.978600 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 1 2
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M V30 2 1 1 3
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M V30 3 1 2 5
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M V30 4 2 3 4
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M V30 5 1 4 5
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M V30 6 1 4 6
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M V30 7 2 6 7
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M V30 8 1 6 11 CFG=1
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M V30 9 1 7 8
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M V30 10 2 8 9
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M V30 11 1 9 10
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M V30 12 2 10 11
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M V30 13 1 5 12
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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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