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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>
28 lines
606 B
Plaintext
28 lines
606 B
Plaintext
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Mrv2219 01162320402D
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0 0 0 0 0 999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 6 5 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C -3.1042 -0.9583 0 0 CFG=2
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M V30 2 C -4.8942 0.0417 0 0 CFG=1
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M V30 3 N -3.0824 -2.4982 0 0
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M V30 4 O -1.7815 -0.1696 0 0
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M V30 5 Cl -6.2168 -0.7471 0 0
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M V30 6 C -4.9159 1.5815 0 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 2 6 CFG=1
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M V30 3 1 1 3 CFG=1
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M V30 4 1 2 5
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M V30 5 1 1 4
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M V30 END BOND
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M V30 BEGIN COLLECTION
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M V30 MDLV30/STEREL1 ATOMS=(1 1)
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M V30 MDLV30/STERAC1 ATOMS=(1 2)
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M V30 END COLLECTION
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M V30 END CTAB
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M END
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