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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>
2 lines
2.0 KiB
XML
2 lines
2.0 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 http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd"><MDocument><MChemicalStruct><molecule molID="m1"><atomArray><atom id="a1" elementType="Cl" x2="13" y2="-11.5"/><atom id="a2" elementType="R" x2="14.6165" y2="-10.3046" sgroupRef="sg1"/><atom id="a3" elementType="R" x2="15.225" y2="-8.39724" sgroupRef="sg2"/></atomArray><bondArray><bond id="b1" atomRefs2="a2 a3" order="1"/><bond id="b2" atomRefs2="a2 a1" order="1"/></bondArray><molecule molID="m2" id="sg1" role="SuperatomSgroup" title="Chain"><atomArray><atom id="a4" elementType="C" x2="15.225" y2="-9.8625" sgroupAttachmentPoint="1"/><atom id="a5" elementType="C" x2="16.442" y2="-10.7467"/><atom id="a6" elementType="C" x2="14.008" y2="-10.7467" sgroupAttachmentPoint="2"/><atom id="a7" elementType="C" x2="15.9772" y2="-12.1774"/><atom id="a8" elementType="C" x2="14.4728" y2="-12.1774"/></atomArray><bondArray><bond id="b3" atomRefs2="a4 a5" order="1"/><bond id="b4" atomRefs2="a4 a6" order="1"/><bond id="b5" atomRefs2="a5 a7" order="1"/><bond id="b6" atomRefs2="a6 a8" order="1"/><bond id="b7" atomRefs2="a7 a8" order="1"/></bondArray><AttachmentPointArray><attachmentPoint atom="a4" order="1" bond="b1"/><attachmentPoint atom="a6" order="2" bond="b2"/></AttachmentPointArray></molecule><molecule molID="m3" id="sg2" role="SuperatomSgroup" title="tBu"><atomArray><atom id="a9" elementType="C" x2="15.225" y2="-8.39724" sgroupAttachmentPoint="1"/><atom id="a10" elementType="C" x2="16.5279" y2="-9.14944"/><atom id="a11" elementType="C" x2="13.9222" y2="-9.14944"/><atom id="a12" elementType="C" x2="15.225" y2="-6.89294"/></atomArray><bondArray><bond id="b8" atomRefs2="a9 a10" order="1"/><bond id="b9" atomRefs2="a9 a11" order="1"/><bond id="b10" atomRefs2="a9 a12" order="1"/></bondArray><AttachmentPointArray><attachmentPoint atom="a9" order="1" bond="b1"/></AttachmentPointArray></molecule></molecule></MChemicalStruct></MDocument></cml> |