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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>
22 lines
1.4 KiB
XML
22 lines
1.4 KiB
XML
<?xml version="1.0" encoding="US-ASCII"?>
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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_20_20_0.xsd" version="ChemAxon file format v20.20.0, generated by v21.17.0">
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<MDocument>
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<MChemicalStruct>
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<molecule molID="m1">
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<atomArray atomID="a1 a2 a3 a4 a5 a6 a7 a8" elementType="C C C C C C C O" mrvStereoGroup="abs 0 0 0 0 0 0 0" lonePair="0 0 0 0 0 0 0 2" x2="-9.4583 -10.7921 -10.7921 -9.4583 -8.1246 -8.1246 -9.4583 -12.1257" y2="1.9358 1.1658 -0.3744 -1.1442 -0.3744 1.1658 3.4758 -1.1444"></atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a2 a3" order="1"></bond>
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<bond id="b2" atomRefs2="a3 a4" order="1"></bond>
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<bond id="b3" atomRefs2="a4 a5" order="1"></bond>
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<bond id="b4" atomRefs2="a5 a6" order="1"></bond>
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<bond id="b5" atomRefs2="a3 a8" order="2"></bond>
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<bond id="b6" atomRefs2="a1 a2" order="1"></bond>
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<bond id="b7" atomRefs2="a1 a6" order="1"></bond>
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<bond id="b8" atomRefs2="a1 a7" order="1">
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<bondStereo>H</bondStereo>
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</bond>
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</bondArray>
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</molecule>
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</MChemicalStruct>
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</MDocument>
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</cml> |