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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
1.1 KiB
Plaintext
37 lines
1.1 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 7 6 3 0 0
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M V30 BEGIN ATOM
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M V30 1 C -0.666841 1.540000 0.000000 0
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M V30 2 C -2.000482 2.310000 0.000000 0
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M V30 3 O 0.666797 -2.310000 0.000000 0
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M V30 4 N -2.000482 -0.770000 0.000000 0
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M V30 5 C 0.666797 -0.770000 0.000000 0
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M V30 6 C -0.666841 -0.000000 0.000000 0
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M V30 7 N 2.000482 -0.000008 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 6 1 CFG=1
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M V30 2 1 1 2
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M V30 3 2 5 3
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M V30 4 1 6 4
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M V30 5 1 6 5
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M V30 6 1 5 7
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M V30 END BOND
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M V30 BEGIN SGROUP
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M V30 1 DAT 0 ATOMS=(7 1 2 3 4 5 6 7) FIELDNAME=TestFrag -
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M V30 FIELDDISP=" -0.6668 1.5400 DRU ALL 0 0" QUERYTYPE=mQ -
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M V30 QUERYOP=<> FIELDDATA="qqwwq"
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M V30 2 DAT 0 ATOMS=(1 7) FIELDNAME=TestAtom -
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M V30 FIELDDISP=" 0.0000 0.0000 DRU ALL 0 0" -
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M V30 FIELDDATA="OH"
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M V30 3 DAT 0 ATOMS=(2 1 2) FIELDNAME=testBond -
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M V30 FIELDDISP=" 0.0000 0.0000 DRU ALL 0 0" -
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M V30 FIELDDATA="wqreqwer"
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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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