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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>
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4.1 KiB
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4.1 KiB
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<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" version="ChemAxon file format v20.20.0, generated by vunknown" xsi:schemaLocation="http://www.chemaxon.com http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd"><MDocument xmlns=""><MChemicalStruct><reaction><reactantList><molecule molID="m1"><atomArray><atom id="a1" elementType="C" x2="2.0333477257192225" y2="-8.916980195947254" mrvMap="4"/><atom id="a2" elementType="C" x2="0.7344019048945905" y2="-9.666971409230822"/><atom id="a3" elementType="C" x2="0.7344019048945905" y2="-11.1671486387105"/><atom id="a4" elementType="C" x2="2.0333477257192225" y2="-11.917139851994069"/><atom id="a5" elementType="C" x2="3.332390948000127" y2="-11.1671486387105" mrvMap="5"/><atom id="a6" elementType="C" x2="3.332390948000127" y2="-9.666971409230822" mrvMap="3"/><atom id="a7" elementType="C" x2="2.0332503242629514" y2="-13.417122278561207" mrvAlias="Foo"/><atom id="a8" elementType="C" x2="-0.5646413173863127" y2="-11.917042450537798"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="2"/><bond id="b2" atomRefs2="a2 a3" order="1"/><bond id="b3" atomRefs2="a3 a4" order="2"/><bond id="b4" atomRefs2="a4 a5" order="1"/><bond id="b5" atomRefs2="a5 a6" order="2"/><bond id="b6" atomRefs2="a6 a1" order="1"/><bond id="b7" atomRefs2="a4 a7" order="1"/><bond id="b8" atomRefs2="a3 a8" order="1"/></bondArray></molecule><molecule molID="m2"><atomArray><atom id="a9" elementType="C" x2="6.903517940705161" y2="-10.092323568764503" mrvMap="1"/><atom id="a10" elementType="O" x2="6.903517940705161" y2="-8.592341142197366" isotope="18" mrvMap="2"/><atom id="a11" elementType="Cl" x2="5.604474718424259" y2="-10.84231478204807"/><atom id="a12" elementType="C" x2="8.202463761529794" y2="-10.84231478204807"/></atomArray><bondArray><bond id="b9" atomRefs2="a9 a12" order="1"/><bond id="b10" atomRefs2="a9 a10" order="2"/><bond id="b11" atomRefs2="a9 a11" order="1"/></bondArray></molecule></reactantList><agentList/><productList><molecule molID="m3"><atomArray><atom id="a13" elementType="C" x2="20.7425116505436" y2="-8.632860148005932" mrvMap="4"/><atom id="a14" elementType="C" x2="19.44366323117524" y2="-9.3828513612895"/><atom id="a15" elementType="C" x2="19.44366323117524" y2="-10.883028590769179"/><atom id="a16" elementType="C" x2="20.7425116505436" y2="-11.633019804052747"/><atom id="a17" elementType="C" x2="22.041554872824506" y2="-10.883028590769179" mrvMap="5"/><atom id="a18" elementType="C" x2="22.041554872824506" y2="-9.3828513612895" mrvMap="3"/><atom id="a19" elementType="C" x2="23.340598095105406" y2="-8.632860148005932" mrvMap="1"/><atom id="a20" elementType="O" x2="23.340598095105406" y2="-7.132877721438795" isotope="18" mrvMap="2"/><atom id="a21" elementType="C" x2="24.639641317386314" y2="-9.3828513612895"/><atom id="a22" elementType="C" x2="20.7425116505436" y2="-13.133002230619885" mrvAlias="Foo"/><atom id="a23" elementType="C" x2="18.144620008894336" y2="-11.633019804052747"/></atomArray><bondArray><bond id="b12" atomRefs2="a13 a14" order="2"/><bond id="b13" atomRefs2="a14 a15" order="1"/><bond id="b14" atomRefs2="a15 a16" order="2"/><bond id="b15" atomRefs2="a16 a17" order="1"/><bond id="b16" atomRefs2="a17 a18" order="2"/><bond id="b17" atomRefs2="a18 a13" order="1"/><bond id="b18" atomRefs2="a18 a19" order="1"/><bond id="b19" atomRefs2="a19 a21" order="1"/><bond id="b20" atomRefs2="a19 a20" order="2"/><bond id="b21" atomRefs2="a16 a22" order="1"/><bond id="b22" atomRefs2="a15 a23" order="1"/></bondArray></molecule></productList><arrow type="DEFAULT" x1="11.043047365053287" y1="-10.335859676593076" x2="17.01233657937803" y2="-10.335859676593076"/></reaction></MChemicalStruct><MReactionSign id="o1" toptions="NOROT" fontScale="14.0" halign="CENTER" valign="CENTER" autoSize="true"><Field name="text"><![CDATA[ {D font=SansSerif,size=18,bold}+ ]]></Field><MPoint x="4.427862197770015" y="-10.335862605498551"/><MPoint x="4.927862197770015" y="-10.335862605498551"/><MPoint x="4.927862197770015" y="-9.835862605498551"/><MPoint x="4.427862197770015" y="-9.835862605498551"/></MReactionSign></MDocument></cml> |