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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>
37 lines
941 B
Plaintext
37 lines
941 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 10 10 2 0 0
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M V30 BEGIN ATOM
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M V30 1 C 15.225000 -9.862500 0.000000 0
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M V30 2 C 16.442041 -10.746733 0.000000 0
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M V30 3 C 14.007959 -10.746733 0.000000 0
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M V30 4 C 15.977165 -12.177408 0.000000 0
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M V30 5 C 14.472835 -12.177408 0.000000 0
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M V30 6 Cl 13.000000 -10.700000 0.000000 0
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M V30 7 C 15.225000 -8.397244 0.000000 0
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M V30 8 C 16.527900 -9.149444 0.000000 0
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M V30 9 C 13.922200 -9.149444 0.000000 0
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M V30 10 C 15.225000 -6.892944 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 2 4
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M V30 4 1 3 5
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M V30 5 1 4 5
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M V30 6 1 1 7
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M V30 7 1 3 6
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M V30 8 1 7 8
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M V30 9 1 7 9
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M V30 10 1 7 10
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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=(9 1 2 3 4 5 7 8 9 10) CONNECT=ht LABEL=Chain
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M V30 2 SUP 0 ATOMS=(4 7 8 9 10) XBONDS=(1 6) LABEL=tBu
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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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