multicenter S-groups

User 870ab5b546

25-11-2014 22:58:36

I can import or paste the first structure below, which contains a multicenter S-group (in this case, the two atoms of the alkene), into Marvin JS, and I can export it again from Marvin JS to give the second MRV below, which retains the multicenter S-group . That's all good. But I can't figure out how to make a multicenter S-group in Marvin JS. Can it currently be done, or is this another feature for the future?


<?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/marvin/schema/mrvSchema_14_10_13.xsd" version="ChemAxon file format v14.10.13, generated by v14.11.10.0">
<MDocument>
<MChemicalStruct>
<molecule molID="m1">
<atomArray atomID="a1 a2 a3 a4 a5 a6 a7 a8" elementType="Pt Cl Cl Cl C C X C" formalCharge="-1 0 0 0 0 0 0 0" sgroupRef="0 0 0 0 sg1 sg1 0 0" x2="-1.4918750524520874 -1.4918750524520874 -3.0318750524520874 -1.4918750524520874 1.1549999713897705 1.1549999713897705 1.1549999713897705 2.4886790932178062" y2="1.058750033378601 2.598750033378601 1.0587500333786009 -0.48124996662139896 1.8287500143051147 0.2887500143051147 1.0587500143051147 -0.4812499856948852"/>
<bondArray>
<bond id="b1" atomRefs2="a1 a2" order="1"/>
<bond id="b2" atomRefs2="a1 a3" order="1"/>
<bond id="b3" atomRefs2="a1 a4" order="1"/>
<bond id="b4" atomRefs2="a5 a6" order="2"/>
<bond id="b5" atomRefs2="a7 a1" convention="cxn:coord"/>
<bond id="b6" atomRefs2="a6 a8" order="1"/>
</bondArray>
<molecule id="sg1" role="MulticenterSgroup" molID="m2" atomRefs="a5 a6" center="a7"/>
</molecule>
</MChemicalStruct>
</MDocument>
</cml>

<cml><MDocument><MChemicalStruct><molecule molID="m1"><atomArray><atom id="a1" elementType="Pt" x2="-1.4918750524520874" y2="1.058750033378601" formalCharge="-1"/><atom id="a2" elementType="Cl" x2="-1.4918750524520874" y2="2.598750033378601"/><atom id="a3" elementType="Cl" x2="-3.0318750524520874" y2="1.0587500333786009"/><atom id="a4" elementType="Cl" x2="-1.4918750524520874" y2="-0.48124996662139896"/><atom id="a5" elementType="C" x2="1.1549999713897705" y2="1.8287500143051147" sgroupRef="sg1"/><atom id="a6" elementType="C" x2="1.1549999713897705" y2="0.2887500143051147" sgroupRef="sg1"/><atom id="a7" elementType="C" x2="2.4886790932178062" y2="-0.4812499856948852"/><atom id="a8" elementType="X" x2="1.1549999713897705" y2="1.0587500143051147"/></atomArray><bondArray><bond atomRefs2="a1 a2" order="1"/><bond atomRefs2="a1 a3" order="1"/><bond atomRefs2="a1 a4" order="1"/><bond atomRefs2="a5 a6" order="2"/><bond atomRefs2="a6 a7" order="1"/><bond atomRefs2="a8 a1" convention="cxn:coord"/></bondArray><molecule id="sg1" molID="m2" role="MulticenterSgroup" atomRefs="a5 a6" center="a8"/></molecule></MChemicalStruct></MDocument></cml>

ChemAxon 76c88f5366

26-11-2014 10:53:05

Hi Bob.


Currently, you cannot create a new multicenter S-group in Marvin JS, but this feature is among our plans. 


Regards, 


Eszter