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added unit test to demonstrate bug and correct bug id's for two recen…
…ts tests Change-Id: If2c12c6dfaad4c7664b5ec6d439f8ddbec9f2ae9 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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src/test/data/cml/(1R)-1-aminoethan-1-ol-multipleBondStereo.cml
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<?xml version="1.0" ?> | ||
<cml> | ||
<MDocument> | ||
<MChemicalStruct> | ||
<!-- A very simple molecule to test bug 1274 | ||
- The bondStereo should use the dictRef attribute when both dictRef and | ||
charContent is available. | ||
- The bond stereo should only be set for this single bond | ||
--> | ||
<molecule molID="m1"> | ||
<atomArray> | ||
<atom id="a1" elementType="C" | ||
x2="-1.3200000524520874" y2="-1.815000057220459"/> | ||
<atom id="a2" elementType="N" | ||
x2="0.013679069375948316" y2="-2.585000057220459"/> | ||
<atom id="a3" elementType="C" | ||
x2="-2.6536791742801227" y2="-2.5850000572204594"/> | ||
<atom id="a4" elementType="O" | ||
x2="-1.3200000524520874" y2="-0.27500005722045895"/> | ||
</atomArray> | ||
<bondArray> | ||
<bond atomRefs2="a1 a2" order="1"/> | ||
<bond atomRefs2="a1 a4" order="1"> | ||
<!-- this is bad formatting - but we should favour the dictRef | ||
a logging error should shown for this case --> | ||
<bondStereo dictRef="cml:H">W</bondStereo> | ||
</bond> | ||
<bond atomRefs2="a1 a3" order="1"/> | ||
</bondArray> | ||
</molecule> | ||
</MChemicalStruct> | ||
</MDocument> | ||
</cml> |
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