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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
1.9 KiB
XML
2 lines
1.9 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="N" x2="-7.0052" y2="-0.5216"/><atom id="a2" elementType="C" x2="-2.0777" y2="0.4156" sgroupRef="sg2"/><atom id="a3" elementType="C" x2="-1.3632" y2="0.0031" sgroupRef="sg2"/><atom id="a4" elementType="O" x2="-2.0777" y2="1.2406" sgroupRef="sg2"/><atom id="a5" elementType="C" x2="-1.3632" y2="-0.8218" sgroupRef="sg2"/><atom id="a6" elementType="N" x2="0.7182" y2="0.5608"/><atom id="a7" elementType="H" x2="2.7453" y2="0.5608"/><atom id="a8" elementType="C" x2="-5.3306" y2="-0.0731" sgroupRef="sg1"/><atom id="a9" elementType="C" x2="-4.6161" y2="-0.4856" sgroupRef="sg1"/><atom id="a10" elementType="O" x2="-5.3306" y2="0.7518" sgroupRef="sg1"/><atom id="a11" elementType="N" x2="-3.9017" y2="-0.0731" sgroupRef="sg1"/><atom id="a12" elementType="C" x2="-4.6161" y2="-1.3106" sgroupRef="sg1"/></atomArray><bondArray><bond id="b1" atomRefs2="a2 a3" order="1"/><bond id="b2" atomRefs2="a2 a4" order="2"/><bond id="b3" atomRefs2="a3 a5" order="1"/><bond id="b4" atomRefs2="a3 a6" order="1"/><bond id="b5" atomRefs2="a11 a2" order="1"/><bond id="b6" atomRefs2="a6 a7" order="1"/><bond id="b7" atomRefs2="a1 a8" order="1"/><bond id="b8" atomRefs2="a8 a9" order="1"/><bond id="b9" atomRefs2="a8 a10" order="2"/><bond id="b10" atomRefs2="a9 a11" order="1"/><bond id="b11" atomRefs2="a9 a12" order="1"/></bondArray><molecule molID="m2" id="sg1" role="MultipleSgroup" atomRefs="a8 a9 a10 a11 a12" title="2"/><molecule molID="m3" id="sg2" role="SruSgroup" atomRefs="a2 a3 a4 a5" title="1" connect="HT" correspondence="" bondList="b5 b4"/></molecule></MChemicalStruct></MDocument></cml> |