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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>
58 lines
4.0 KiB
Plaintext
58 lines
4.0 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="Fe" x2="0.6874" y2="-2.7923"/>
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<atom id="a2" elementType="C" x2="-2.3926" y2="-1.4823" sgroupRef="sg1"/>
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<atom id="a3" elementType="C" x2="-1.1468" y2="-2.3875" sgroupRef="sg1"/>
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<atom id="a4" elementType="C" x2="-1.6226" y2="-3.8521" sgroupRef="sg1"/>
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<atom id="a5" elementType="C" x2="-3.1626" y2="-3.8521" sgroupRef="sg1"/>
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<atom id="a6" elementType="C" x2="-3.6385" y2="-2.3875" sgroupRef="sg1"/>
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<atom id="a7" elementType="C" x2="3.7674" y2="-1.4823" sgroupRef="sg2"/>
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<atom id="a8" elementType="C" x2="5.0132" y2="-2.3875" sgroupRef="sg2"/>
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<atom id="a9" elementType="C" x2="4.5374" y2="-3.8521" sgroupRef="sg2"/>
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<atom id="a10" elementType="C" x2="2.9974" y2="-3.8521" sgroupRef="sg2"/>
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<atom id="a11" elementType="C" x2="2.5215" y2="-2.3875" sgroupRef="sg2"/>
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<atom id="a12" elementType="P" x2="-2.3926" y2="0.0577" lonePair="1"/>
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<atom id="a13" elementType="C" x2="-3.7263" y2="0.8277"/>
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<atom id="a14" elementType="C" x2="-1.059" y2="0.8277"/>
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<atom id="a15" elementType="P" x2="3.7674" y2="0.0577" lonePair="1"/>
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<atom id="a16" elementType="C" x2="2.4337" y2="0.8277"/>
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<atom id="a17" elementType="C" x2="5.101" y2="0.8277"/>
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<atom id="a18" elementType="X" x2="-0.85261" y2="-2.7923"/>
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<atom id="a19" elementType="X" x2="2.22739" y2="-2.7923"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a2 a3" order="1"/>
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<bond id="b2" atomRefs2="a3 a4" order="2"/>
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<bond id="b3" atomRefs2="a4 a5" order="1"/>
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<bond id="b4" atomRefs2="a5 a6" order="2"/>
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<bond id="b5" atomRefs2="a2 a6" order="1"/>
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<bond id="b6" atomRefs2="a7 a8" order="A"/>
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<bond id="b7" atomRefs2="a8 a9" order="A"/>
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<bond id="b8" atomRefs2="a9 a10" order="A"/>
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<bond id="b9" atomRefs2="a10 a11" order="A"/>
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<bond id="b10" atomRefs2="a7 a11" order="A"/>
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<bond id="b11" atomRefs2="a12 a13" order="1"/>
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<bond id="b12" atomRefs2="a12 a14" order="1"/>
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<bond id="b13" atomRefs2="a2 a12" order="1"/>
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<bond id="b14" atomRefs2="a15 a16" order="1"/>
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<bond id="b15" atomRefs2="a15 a17" order="1"/>
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<bond id="b16" atomRefs2="a7 a15" order="1"/>
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<bond id="b17" atomRefs2="a18 a1" convention="cxn:coord"/>a
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<bond id="b18" atomRefs2="a19 a1" convention="cxn:coord"/>
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</bondArray>
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<molecule molID="m2" id="sg1" role="MulticenterSgroup" atomRefs="a2 a6 a5 a4 a3" center="a18"/>
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<molecule molID="m3" id="sg2" role="MulticenterSgroup" atomRefs="a7 a11 a10 a9 a8" center="a19"/></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.a12" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a12" 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.a15" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a15" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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</MDocument>
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</cml> |