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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
967 B
XML
2 lines
967 B
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="Mg" x2="-11.2867" y2="0.8474" mrvValence="3"/><atom id="a2" elementType="Cl" x2="-12.0567" y2="2.1811"/><atom id="a3" elementType="Cl" x2="-9.7467" y2="0.8474"/><atom id="a4" elementType="C" x2="-11.5434" y2="-2.2645"/><atom id="a5" elementType="C" x2="-12.3134" y2="-0.9308"/><atom id="a6" elementType="C" x2="-13.8534" y2="-0.9308"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="1"/><bond id="b2" atomRefs2="a1 a3" order="1"/><bond id="b3" atomRefs2="a4 a5" order="1"/><bond id="b4" atomRefs2="a5 a6" order="1"/><bond id="b5" atomRefs2="a5 a1" convention="cxn:coord"/></bondArray></molecule></MChemicalStruct></MDocument></cml> |