Files
rdkit/Code/GraphMol/MarvinParse/test_data/ChiralTest2.mrv
Jonathan Bisson 56170a455d Add support for Marvin files (#6575)
* 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>
2023-09-01 04:50:34 +02:00

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<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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<atom id="a5" elementType="R" x2="2.31" y2="0" sgroupRef="sg4"/>
<atom id="a6" elementType="O" x2="3.3083333333333336" y2="0.04166666666666667" lonePair="2"/>
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<bond id="b6" atomRefs2="a6 a7" order="1"/>
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<molecule molID="m2" id="sg1" role="SuperatomSgroup" title="His">
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</atomArray>
<bondArray>
<bond id="b18" atomRefs2="a34 a33" order="1">
<bondStereo>H</bondStereo>
</bond>
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<bond id="b21" atomRefs2="a22 a23" order="2"/>
<bond id="b22" atomRefs2="a23 a24" order="1"/>
<bond id="b23" atomRefs2="a34 a24" order="1"/>
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</bond>
<bond id="b25" atomRefs2="a25 a26" order="2"/>
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<bond id="b28" atomRefs2="a28 a29" order="1"/>
<bond id="b29" atomRefs2="a29 a30" order="1"/>
<bond id="b30" atomRefs2="a30 a31" order="1"/>
<bond id="b31" atomRefs2="a31 a32" order="1"/>
<bond id="b32" atomRefs2="a32 a19" order="1">
<bondStereo>W</bondStereo>
</bond>
<bond id="b33" atomRefs2="a32 a20" order="1"/>
<bond id="b34" atomRefs2="a20 a35" order="2"/>
</bondArray>
<AttachmentPointArray>
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<attachmentPoint atom="a20" order="2" bond="b3"/>
</AttachmentPointArray>
</molecule>
<molecule molID="m4" id="sg3" role="SuperatomSgroup" title="Asx">
<atomArray>
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</atomArray>
<bondArray>
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</bond>
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</bondArray>
<AttachmentPointArray>
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</AttachmentPointArray>
</molecule>
<molecule molID="m5" id="sg4" role="SuperatomSgroup" title="Thr">
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<bondArray>
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</molecule>
</molecule>
</MChemicalStruct>
<MElectronContainer occupation="0 0" radical="0" id="o1">
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</cml>