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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>
65 lines
3.8 KiB
Plaintext
65 lines
3.8 KiB
Plaintext
<cml xmlns="http://www.chemaxon.com" version="ChemAxon file format v20.20.0, generated by vunknown" 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">
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<MDocument>
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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="N" x2="-15.5" y2="5.159293333333333" lonePair="1"/>
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<atom id="a2" elementType="C" x2="-16.25" y2="6.458333333333333"/>
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<atom id="a3" elementType="O" x2="-15.5" y2="7.757373333333333" formalCharge="-1" lonePair="3"/>
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<atom id="a4" elementType="C" x2="-17.75" y2="6.458333333333333"/>
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<atom id="a5" elementType="C" x2="-18.5" y2="5.159293333333333" radical="divalent"/>
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<atom id="a6" elementType="C" x2="-20" y2="5.159293333333333" radical="divalent1"/>
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<atom id="a7" elementType="C" x2="-20.75" y2="6.458333333333333" isotope="13" radical="monovalent"/>
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<atom id="a8" elementType="C" x2="-20" y2="7.757373333333333" radical="trivalent4"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a2 a1" order="1"/>
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<bond id="b2" atomRefs2="a2 a3" order="1"/>
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<bond id="b3" atomRefs2="a2 a4" order="1"/>
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<bond id="b4" atomRefs2="a4 a5" order="1"/>
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<bond id="b5" atomRefs2="a5 a6" order="1"/>
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<bond id="b6" atomRefs2="a6 a7" order="1"/>
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<bond id="b7" atomRefs2="a7 a8" order="1"/>
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</bondArray>
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</molecule>
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</MChemicalStruct>
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<MElectronContainer occupation="0 0" radical="0" id="o1">
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<MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0 0" radical="0" id="o2">
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<MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0 0" radical="0" id="o3">
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<MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0 0" radical="0" id="o4">
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<MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0" radical="1" id="o5">
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<MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0" radical="1" id="o6">
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<MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0 0" radical="1" id="o7">
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<MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0" radical="1" id="o8">
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<MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0" radical="1" id="o9">
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<MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0" radical="1" id="o10">
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<MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0" radical="1" id="o11">
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<MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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</MDocument>
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</cml> |