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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>
60 lines
3.1 KiB
XML
60 lines
3.1 KiB
XML
<?xml version="1.0"?>
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<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" version="ChemAxon file format v18.11.0, generated by vunknown" xsi:schemaLocation="http://www.chemaxon.com http://www.chemaxon.com/marvin/schema/mrvSchema_18_11_0.xsd">
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<MDocument>
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<MChemicalStruct>
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<reaction>
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<arrow type="DEFAULT" x1="-2.25" y1="-0.22916666666666666" x2="3.208333333333334" y2="-0.22916666666666666"/>
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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="-12.958333333333334" y2="3.3958333333333335"/>
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</atomArray>
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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="a1" elementType="C" x2="-6.208426666665918" y2="-2.105740012320748"/>
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<atom id="a2" elementType="C" x2="-7.541973322664212" y2="-2.875740006160747"/>
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<atom id="a3" elementType="C" x2="-7.541973322664212" y2="-4.415926660505921"/>
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<atom id="a4" elementType="C" x2="-6.208426666665918" y2="-5.185926654345921"/>
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<atom id="a5" elementType="C" x2="-4.874693344002454" y2="-4.415926660505921"/>
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<atom id="a6" elementType="C" x2="-4.874693344002454" y2="-2.875740006160747"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a1 a2" order="2"/>
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<bond id="b2" atomRefs2="a2 a3" order="1"/>
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<bond id="b3" atomRefs2="a3 a4" order="2"/>
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<bond id="b4" atomRefs2="a4 a5" order="1"/>
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<bond id="b5" atomRefs2="a5 a6" order="2"/>
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<bond id="b6" atomRefs2="a6 a1" order="1"/>
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</bondArray>
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</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="a1" elementType="C" x2="8.416573333334082" y2="-1.18907334565408"/>
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<atom id="a2" elementType="C" x2="7.083026677335788" y2="-1.9590733394940791"/>
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<atom id="a3" elementType="C" x2="7.083026677335788" y2="-3.499259993839253"/>
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<atom id="a4" elementType="C" x2="8.416573333334082" y2="-4.269259987679253"/>
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<atom id="a5" elementType="C" x2="9.750306655997546" y2="-3.499259993839253"/>
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<atom id="a6" elementType="C" x2="9.750306655997546" y2="-1.9590733394940791"/>
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<atom id="a7" elementType="C" x2="8.577547166766267" y2="0.34249037321306086"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a1 a2" order="2"/>
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<bond id="b2" atomRefs2="a2 a3" order="1"/>
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<bond id="b3" atomRefs2="a3 a4" order="2"/>
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<bond id="b4" atomRefs2="a4 a5" order="1"/>
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<bond id="b5" atomRefs2="a5 a6" order="2"/>
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<bond id="b6" atomRefs2="a6 a1" order="1"/>
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<bond id="b7" atomRefs2="a1 a7" order="1"/>
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</bondArray>
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</molecule>
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</productList>
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</reaction>
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</MChemicalStruct>
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</MDocument>
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</cml>
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