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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>
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1.7 KiB
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<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"><MDocument xmlns=""><MChemicalStruct><molecule molID="m1"><atomArray><atom id="a1" elementType="C" x2="17.325000000000003" y2="-7.350062325167711"/><atom id="a2" elementType="C" x2="16.02597754245722" y2="-8.100041550111808"/><atom id="a3" elementType="C" x2="16.02597754245722" y2="-9.600194799798686"/><atom id="a4" elementType="N" x2="17.325000000000003" y2="-10.349979224944097"/><atom id="a5" elementType="C" x2="18.62402245754278" y2="-9.600194799798686"/><atom id="a6" elementType="C" x2="18.62402245754278" y2="-8.100041550111808"/><atom id="a7" elementType="C" x2="14.72695508491444" y2="-10.350271424642127"/><atom id="a8" elementType="N" x2="19.923044915085562" y2="-10.350271424642127" radical="divalent1"/><atom id="a9" elementType="O" x2="17.325000000000003" y2="-11.84993767483229" radical="monovalent"/><atom id="a10" elementType="N" x2="19.923044915085562" y2="-7.350062325167711" radical="divalent1"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="1"/><bond id="b2" atomRefs2="a1 a6" order="1"/><bond id="b3" atomRefs2="a2 a3" order="1"/><bond id="b4" atomRefs2="a5 a6" order="1"/><bond id="b5" atomRefs2="a3 a4" order="1"/><bond id="b6" atomRefs2="a4 a5" order="1"/><bond id="b7" atomRefs2="a4 a9" order="1"/><bond id="b8" atomRefs2="a5 a8" order="1"/><bond id="b9" atomRefs2="a6 a10" order="1"/><bond id="b10" atomRefs2="a3 a7" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml> |