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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
1.6 KiB
XML
28 lines
1.6 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com/marvin/schema/mrvSchema_18_11_0.xsd" version="ChemAxon file format v18.11.0, generated by v18.14.0">
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<MDocument>
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<MChemicalStruct>
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<molecule title="polymethylhydrosiloxane" molID="m1">
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<propertyList>
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<property dictRef="type" title="type">
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<scalar>common</scalar>
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</property>
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</propertyList>
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<atomArray atomID="a1 a2 a3 a4" elementType="C Si O *" sgroupRef="sg1 sg1 sg1 sg1"></atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a1 a2" order="1"></bond>
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<bond id="b2" atomRefs2="a2 a3" order="1"></bond>
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<bond id="b3" atomRefs2="a2 a4" order="1"></bond>
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</bondArray>
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<molecule id="sg1" role="MonomerSgroup" title="mon" charge="onAtoms" molID="m2" atomRefs="a2 a1 a3 a4">
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<MBracket type="SQUARE" orientation="DOUBLE">
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<MPoint x="-0.8726666666666667" y="1.078"></MPoint>
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<MPoint x="1.2833333333333334" y="1.078"></MPoint>
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<MPoint x="1.2833333333333334" y="-1.078"></MPoint>
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<MPoint x="-0.8726666666666667" y="-1.078"></MPoint>
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</MBracket>
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</molecule>
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</molecule>
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</MChemicalStruct>
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</MDocument>
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</cml> |