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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>
62 lines
4.3 KiB
Plaintext
62 lines
4.3 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="-1.9125506666186283" y2="2.1986527967041027" sgroupRef="sg1"/>
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<atom id="a2" elementType="C" x2="-1.9125506666186283" y2="0.6586527967041018" sgroupRef="sg1"/>
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<atom id="a3" elementType="N" x2="-0.578871156425965" y2="-0.11134720329589776" lonePair="1" sgroupRef="sg1"/>
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<atom id="a4" elementType="C" x2="0.7548083537666983" y2="0.6586527967041018" sgroupRef="sg1"/>
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<atom id="a5" elementType="C" x2="0.7548083537666983" y2="2.1986527967041027" sgroupRef="sg1"/>
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<atom id="a6" elementType="N" x2="-0.578871156425965" y2="2.9686527967041023" lonePair="1" sgroupRef="sg1"/>
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<atom id="a7" elementType="C" x2="-0.578871156425965" y2="-1.6513472032958987" sgroupRef="sg1"/>
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<atom id="a8" elementType="O" x2="0.7548083537666983" y2="-2.4213472032958983" lonePair="2" sgroupRef="sg1"/>
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<atom id="a9" elementType="O" x2="-1.9125506666186283" y2="-2.4213472032958983" lonePair="2" sgroupRef="sg1"/>
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<atom id="a10" elementType="C" x2="-3.2462301768112916" y2="-4.731347203295897" sgroupRef="sg1"/>
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<atom id="a11" elementType="C" x2="-0.578871156425965" y2="-4.731347203295897" sgroupRef="sg1"/>
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<atom id="a12" elementType="C" x2="-0.578871156425965" y2="-3.191347203295898" sgroupRef="sg1"/>
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<atom id="a13" elementType="C" x2="-1.9125506666186283" y2="-3.9613472032958974" sgroupRef="sg1"/>
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</atomArray>
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<bondArray>
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<bond id="b1" atomRefs2="a1 a2" order="1"/>
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<bond id="b2" atomRefs2="a6 a1" order="1"/>
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<bond id="b3" atomRefs2="a2 a3" order="1"/>
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<bond id="b4" atomRefs2="a3 a4" order="1"/>
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<bond id="b5" atomRefs2="a3 a7" order="1"/>
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<bond id="b6" atomRefs2="a4 a5" order="1"/>
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<bond id="b7" atomRefs2="a5 a6" order="1"/>
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<bond id="b8" atomRefs2="a7 a8" order="2"/>
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<bond id="b9" atomRefs2="a7 a9" order="1"/>
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<bond id="b10" atomRefs2="a9 a13" order="1"/>
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<bond id="b11" atomRefs2="a13 a10" order="1"/>
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<bond id="b12" atomRefs2="a13 a11" order="1"/>
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<bond id="b13" atomRefs2="a13 a12" order="1"/>
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</bondArray>
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<molecule molID="m2" id="sg1" role="GenericSgroup" atomRefs="a1 a2 a3 a4 a5 a6 a7 a8 a9 a13 a10 a11 a12" charge="onAtoms"/></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.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 0" radical="0" id="o3">
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<MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/>
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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 0" radical="0" id="o4">
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<MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/>
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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 0" radical="0" id="o5">
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<MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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<MElectronContainer occupation="0 0" radical="0" id="o6">
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<MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/>
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<MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/>
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</MElectronContainer>
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</MDocument>
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</cml> |