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d5d4d194ec
* atropisomer handling added * fixed non-used variables, linking directives * BOOST LIB start/stop fixes, linking fix * Fixes for RDKIT CI errors * minimalLib fix * changed vector<enum> for java builds * check for extra chars in CIP labeling * removed wrong deprecated message * fix ostrstream output error? * restored _ChiralAtomRank to lowercase first letter * changes for merged master * Fixed catch label for new Catch package * update expected psql results * get swig wrappers building * restore MolFileStereochem to FileParsers * fix java wrapper for reapplyMolBlockWedging * some suggestions * move a couple functions out of Bond * Merge branch 'master' into pr/atropisomers2 * merged master * Renamed setStereoanyFromSquiggleBond * atropisomers in cdxml, rationalize atrop wedging, stereoGroups in drawMol * fix for CI build * attempt to fix java build in CI * attempt to fix java build in CI #2 * New routine to remove non-explicit 3D-geneated chirality * changed to use pair for atrop atoms and related bonds * Changes as per PR reviews * PR review respnses * PR review reponse - more * Fix merge from master * fixing java ci after merge * Updated the help doc for atripisomers * update the atropisomer docs * improve the images * add the source CXSMILES --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>
2 lines
1.4 KiB
XML
2 lines
1.4 KiB
XML
<?xml version="1.0" encoding="utf-8"?>
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<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="0.9435" y2="-1.803"/><atom id="a2" elementType="C" x2="1.6973" y2="-1.4674"/><atom id="a3" elementType="N" x2="1.6973" y2="-0.6424"/><atom id="a4" elementType="C" x2="2.4117" y2="-1.8799"/><atom id="a5" elementType="C" x2="3.2367" y2="-1.8799"/><atom id="a6" elementType="C" x2="4.1235" y2="-2.6938"/><atom id="a7" elementType="Br" x2="3.9443" y2="-3.4991"/><atom id="a8" elementType="C" x2="4.9105" y2="-2.4464"/><atom id="a9" elementType="Cl" x2="4.7314" y2="-3.2517"/><atom id="a10" elementType="Cl" x2="1.654" y2="-2.2913"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="1"/><bond id="b2" atomRefs2="a2 a4" order="1"><bondStereo>W</bondStereo></bond><bond id="b3" atomRefs2="a4 a5" order="2"/><bond id="b4" atomRefs2="a5 a6" order="1"><bondStereo convention="MDL" conventionValue="4"/></bond><bond id="b5" atomRefs2="a2 a3" order="1"/><bond id="b6" atomRefs2="a6 a8" order="1"/><bond id="b7" atomRefs2="a6 a9" order="1"/><bond id="b8" atomRefs2="a6 a7" order="1"/><bond id="b9" atomRefs2="a2 a10" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml> |