Files
rdkit/Code/GraphMol/MarvinParse/test_data/NewChiralTest.mrv.nosan.expected.mrv
tadhurst-cdd d7c01af9c8 Fixes for canonicalization, and stereochemistry (#6743)
* Fixes for canonicalization, and stereochemistry

* chnages from code review

* test that was omitted for canon correction

* PR review changes

* changes as per PR review

* missed file checkint to make PR tests compile

* PR conflict resolution

* change to fix PR buld errors (hopefully)

* line delete to force re-running of tests

* changes as per PR review

* resolve merge conflicts with master

* some suggestions

* revert chirality modifications when sanitization isn't being done

* addl changes: no stereo percept when no sanitize

* missing test expected files added

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Co-authored-by: greg landrum <greg.landrum@gmail.com>
2023-11-06 07:40:23 +01:00

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XML

<?xml version="1.0" encoding="utf-8"?>
<cml xmlns="http://www.chemaxon.com" 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"><MDocument><MChemicalStruct><molecule molID="m1"><atomArray><atom id="a1" elementType="C" x2="-4.62" y2="0.00000"/><atom id="a2" elementType="C" x2="-3.08" y2="0.00000"/><atom id="a3" elementType="C" x2="-2.31" y2="1.3337"/><atom id="a4" elementType="C" x2="-0.77" y2="1.3337"/><atom id="a5" elementType="C" x2="0.00000" y2="0.00000"/><atom id="a6" elementType="C" x2="0.77" y2="1.3337"/><atom id="a7" elementType="C" x2="2.31" y2="1.3337"/><atom id="a8" elementType="C" x2="3.08" y2="0.00000"/><atom id="a9" elementType="Cl" x2="4.62" y2="0.00000"/><atom id="a10" elementType="C" x2="2.31" y2="-1.3337"/><atom id="a11" elementType="C" x2="0.77" y2="-1.3337"/><atom id="a12" elementType="C" x2="-0.77" y2="-1.3337"/><atom id="a13" elementType="C" x2="-2.31" y2="-1.3337"/></atomArray><bondArray><bond id="b1" atomRefs2="a2 a1" order="1"><bondStereo>W</bondStereo></bond><bond id="b2" atomRefs2="a2 a3" order="1"/><bond id="b3" atomRefs2="a3 a4" order="1"/><bond id="b4" atomRefs2="a5 a4" order="1"><bondStereo>H</bondStereo></bond><bond id="b5" atomRefs2="a5 a6" order="1"/><bond id="b6" atomRefs2="a6 a7" order="1"/><bond id="b7" atomRefs2="a8 a7" order="1"/><bond id="b8" atomRefs2="a8 a9" order="1"><bondStereo>H</bondStereo></bond><bond id="b9" atomRefs2="a8 a10" order="1"/><bond id="b10" atomRefs2="a10 a11" order="1"/><bond id="b11" atomRefs2="a5 a11" order="1"/><bond id="b12" atomRefs2="a5 a12" order="1"/><bond id="b13" atomRefs2="a12 a13" order="1"/><bond id="b14" atomRefs2="a2 a13" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml>