mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
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>
2 lines
2.5 KiB
XML
2 lines
2.5 KiB
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="3" y2="0.00000"/><atom id="a2" elementType="C" x2="1.5" y2="0.00000"/><atom id="a3" elementType="C" x2="0.75" y2="-1.29904"/><atom id="a4" elementType="C" x2="1.5" y2="-2.59808"/><atom id="a5" elementType="C" x2="3" y2="-2.59808"/><atom id="a6" elementType="C" x2="3.75" y2="-3.89711"/><atom id="a7" elementType="C" x2="3" y2="-5.19615"/><atom id="a8" elementType="C" x2="5.25" y2="-3.89711"/><atom id="a9" elementType="C" x2="6" y2="-5.19615"/><atom id="a10" elementType="C" x2="7.5" y2="-5.19615"/><atom id="a11" elementType="C" x2="8.25" y2="-6.49519"/><atom id="a12" elementType="C" x2="7.5" y2="-7.79423"/><atom id="a13" elementType="C" x2="9.75" y2="-6.49519"/><atom id="a14" elementType="C" x2="10.5" y2="-5.19615"/><atom id="a15" elementType="O" x2="12" y2="-5.19615"/><atom id="a16" elementType="O" x2="9.75" y2="-3.89711"/><atom id="a17" elementType="C" x2="-0.75" y2="-1.29904"/><atom id="a18" elementType="C" x2="-0.489528" y2="-2.77625"/><atom id="a19" elementType="C" x2="-2.15954" y2="-1.81207"/><atom id="a20" elementType="C" x2="-1.5" y2="0.00000"/><atom id="a21" elementType="C" x2="-0.75" y2="1.29904"/><atom id="a22" elementType="C" x2="0.75" y2="1.29904"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="1"/><bond id="b2" atomRefs2="a2 a3" order="2"/><bond id="b3" atomRefs2="a3 a4" order="1"/><bond id="b4" atomRefs2="a4 a5" order="2"/><bond id="b5" atomRefs2="a5 a6" order="1"/><bond id="b6" atomRefs2="a6 a7" order="1"/><bond id="b7" atomRefs2="a6 a8" order="2"/><bond id="b8" atomRefs2="a8 a9" order="1"/><bond id="b9" atomRefs2="a9 a10" order="2"/><bond id="b10" atomRefs2="a10 a11" order="1"/><bond id="b11" atomRefs2="a11 a12" order="1"/><bond id="b12" atomRefs2="a11 a13" order="2"/><bond id="b13" atomRefs2="a13 a14" order="1"/><bond id="b14" atomRefs2="a14 a15" order="1"/><bond id="b15" atomRefs2="a14 a16" order="2"/><bond id="b16" atomRefs2="a3 a17" order="1"/><bond id="b17" atomRefs2="a17 a18" order="1"/><bond id="b18" atomRefs2="a17 a19" order="1"/><bond id="b19" atomRefs2="a17 a20" order="1"/><bond id="b20" atomRefs2="a20 a21" order="1"/><bond id="b21" atomRefs2="a21 a22" order="1"/><bond id="b22" atomRefs2="a22 a2" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml> |