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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>
47 lines
2.3 KiB
Plaintext
47 lines
2.3 KiB
Plaintext
<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd">
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<MDocument>
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<MChemicalStruct>
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<reaction>
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<reactantList>
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<molecule molID="m1">
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<atomArray>
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<atom id="a1" elementType="N"/>
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<atom id="a2" elementType="N"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a1 a2" order="3"/>
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</bondArray>
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</molecule>
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<molecule molID="m2">
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<atomArray>
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<atom id="a3" elementType="Cl"/>
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</atomArray>
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<bondArray></bondArray>
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</molecule>
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</reactantList>
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<agentList></agentList>
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<productList>
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<molecule molID="m3">
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<atomArray>
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<atom id="a4" elementType="C"/>
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<atom id="a5" elementType="C"/>
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<atom id="a6" elementType="C"/>
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<atom id="a7" elementType="C"/>
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<atom id="a8" elementType="C"/>
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<atom id="a9" elementType="C"/>
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</atomArray>
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<bondArray>
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<bond id="b2" atomRefs2="a4 a5" order="2"/>
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<bond id="b3" atomRefs2="a5 a6" order="1"/>
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<bond id="b4" atomRefs2="a6 a7" order="2"/>
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<bond id="b5" atomRefs2="a7 a8" order="1"/>
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<bond id="b6" atomRefs2="a8 a9" order="2"/>
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<bond id="b7" atomRefs2="a9 a4" order="1"/>
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</bondArray>
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</molecule>
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</productList>
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<arrow type="DEFAULT" x1="13.523735639155097" y1="-8.719015988287936" x2="19.773744189202844" y2="-8.719015988287936"/>
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</reaction>
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</MChemicalStruct>
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</MDocument>
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</cml> |