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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>
40 lines
2.4 KiB
Plaintext
40 lines
2.4 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 xmlns="">
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<MChemicalStruct>
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<molecule molID="m1">
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<atomArray>
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<atom id="a1" elementType="C" x2="15.225000000000001" y2="-9.8625"/>
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<atom id="a2" elementType="C" x2="16.44204126014696" y2="-10.746732882803618"/>
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<atom id="a3" elementType="C" x2="14.00795873985304" y2="-10.746732882803618"/>
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<atom id="a4" elementType="C" x2="15.977164515862558" y2="-12.17740840219622"/>
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<atom id="a5" elementType="C" x2="14.472835484137445" y2="-12.17740840219622"/>
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<atom id="a6" elementType="R" x2="15.225000000000001" y2="-8.397244449618395" sgroupRef="sg1"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a1 a2" order="1"/>
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<bond id="b2" atomRefs2="a1 a3" order="1"/>
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<bond id="b3" atomRefs2="a2 a4" order="1"/>
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<bond id="b4" atomRefs2="a3 a5" order="1"/>
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<bond id="b5" atomRefs2="a4 a5" order="1"/>
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<bond id="b6" atomRefs2="a1 a6" order="1"/>
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</bondArray>
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<molecule molID="m2" id="sg1" role="SuperatomSgroup" title="tBu">
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<atomArray>
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<atom id="a7" elementType="C" x2="15.225" y2="-8.3972" sgroupAttachmentPoint="1"/>
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<atom id="a8" elementType="C" x2="16.5279" y2="-9.1494"/>
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<atom id="a9" elementType="C" x2="13.9222" y2="-9.1494"/>
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<atom id="a10" elementType="C" x2="15.225" y2="-6.8929"/>
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</atomArray>
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<bondArray>
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<bond id="b7" atomRefs2="a7 a8" order="1"/>
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<bond id="b8" atomRefs2="a7 a9" order="1"/>
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<bond id="b9" atomRefs2="a7 a10" order="1"/>
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</bondArray>
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<AttachmentPointArray>
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<AttachmentPoint atom="qwe" order="1" bond="b6"/>
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</AttachmentPointArray>
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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> |