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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>
45 lines
3.3 KiB
Plaintext
45 lines
3.3 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="C" x2="-0.6668413869397369" y2="1.540000000000001" sgroupRef="sg3"/>
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<atom id="a2" elementType="C" x2="-2.000481732890549" y2="2.3100000000000005" sgroupRef="sg3"/>
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<atom id="a3" elementType="O" x2="0.6667973271676573" y2="-2.3100000000000005" lonePair="2" sgroupRef="sg1"/>
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<atom id="a4" elementType="N" x2="-2.000481732890549" y2="-0.7700000000000014" lonePair="1" sgroupRef="sg1"/>
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<atom id="a5" elementType="C" x2="0.6667973271676573" y2="-0.7700000000000014" sgroupRef="sg1"/>
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<atom id="a6" elementType="C" x2="-0.6668413869397369" y2="-1.7763568394002505e-15" sgroupRef="sg1"/>
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<atom id="a7" elementType="N" x2="2.000481732890549" y2="-0.000008159217054881651" lonePair="1" sgroupRef="sg2"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a6 a1" order="1">
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<bondStereo>W</bondStereo>
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</bond>
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<bond id="b2" atomRefs2="a1 a2" order="1"/>
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<bond id="b3" atomRefs2="a5 a3" order="2"/>
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<bond id="b4" atomRefs2="a6 a4" order="1"/>
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<bond id="b5" atomRefs2="a6 a5" order="1"/>
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<bond id="b6" atomRefs2="a5 a7" order="1"/>
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</bondArray>
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<molecule molID="m2" id="sg1" role="DataSgroup" atomRefs="a1 a2 a3 a4 a5 a6 a7" context="Fragment" fieldName="TestFrag" x="-0.6668413869397369" y="1.540000000000001" placement="Relative" unitsDisplayed="Unit displayed" queryType="mQ" queryOp="<>" fieldData="qqwwq" units="mg"/>
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<molecule molID="m3" id="sg2" role="DataSgroup" atomRefs="a7" context="Atom" fieldName="TestAtom" x="0" y="0" placement="Relative" unitsDisplayed="Unit not displayed" fieldData="OH"/>
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<molecule molID="m4" id="sg3" role="DataSgroup" atomRefs="a1 a2" context="Single Bond" fieldName="testBond" x="0" y="0" placement="Relative" fieldData="wqreqwer"/></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.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="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.a4" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a4" 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.a7" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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</MDocument>
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</cml> |