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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>
54 lines
3.5 KiB
Plaintext
54 lines
3.5 KiB
Plaintext
<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" version="ChemAxon file format v20.20.0, generated by vunknown" 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="C" x2="14.0398" y2="-18.000099999999996"/>
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<atom id="a2" elementType="C" x2="16.6352" y2="-17.9994"/>
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<atom id="a3" elementType="C" x2="15.34" y2="-17.25"/>
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<atom id="a4" elementType="C" x2="16.6352" y2="-19.500799999999998"/>
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<atom id="a5" elementType="C" x2="14.0398" y2="-19.5075"/>
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<atom id="a6" elementType="C" x2="15.3432" y2="-20.25"/>
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<atom id="a7" elementType="C" x2="15.34094841147386" y2="-15.750000299828137"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a3 a1" order="2"/>
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<bond id="b2" atomRefs2="a4 a2" order="2"/>
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<bond id="b3" atomRefs2="a1 a5" order="1"/>
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<bond id="b4" atomRefs2="a2 a3" order="1"/>
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<bond id="b5" atomRefs2="a5 a6" order="2"/>
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<bond id="b6" atomRefs2="a6 a4" order="1"/>
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<bond id="b7" atomRefs2="a3 a7" order="1"/>
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</bondArray>
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<molecule molID="m2" id="sg1" role="DataSgroup" atomRefs="a3 a7" fieldName="foo" fieldData="bar" units=""/></molecule>
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</reactantList>
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<agentList/>
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<productList>
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<molecule molID="m3">
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<atomArray>
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<atom id="a8" elementType="C" x2="21.614800000000002" y2="-18.000099999999996"/>
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<atom id="a9" elementType="C" x2="24.210199999999997" y2="-17.9994"/>
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<atom id="a10" elementType="C" x2="22.915" y2="-17.25"/>
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<atom id="a11" elementType="C" x2="24.210199999999997" y2="-19.500799999999998"/>
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<atom id="a12" elementType="C" x2="21.614800000000002" y2="-19.5075"/>
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<atom id="a13" elementType="C" x2="22.9182" y2="-20.25"/>
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<atom id="a14" elementType="C" x2="22.91594841147386" y2="-15.750000299828137"/>
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</atomArray>
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<bondArray>
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<bond id="b8" atomRefs2="a10 a8" order="2"/>
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<bond id="b9" atomRefs2="a11 a9" order="2"/>
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<bond id="b10" atomRefs2="a8 a12" order="1"/>
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<bond id="b11" atomRefs2="a9 a10" order="1"/>
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<bond id="b12" atomRefs2="a12 a13" order="2"/>
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<bond id="b13" atomRefs2="a13 a11" order="1"/>
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<bond id="b14" atomRefs2="a10 a14" 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="17.924999999999997" y1="-18.674999999999997" x2="20.924999999999997" y2="-18.674999999999997"/>
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</reaction>
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</MChemicalStruct>
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</MDocument>
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</cml> |