MRV (ChemAxon Marvin Document) for Reactions

Q

What Is MRV file format?

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A

MRV (ChemAxon Marvin Document) is an XML based chemical structure file format used by Marvin, developed by ChemAxon.

MRV can be used to store molecule structures and chemical reactions.

Example of a MRV file for a reaction:

<?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_18_11_0.xsd" 
  version="ChemAxon file format v18.11.0, generated by v19.3.0">
<MDocument>
  <MChemicalStruct>
    <reaction>
      <arrow type="DEFAULT" x1="4.336961220878996" y1="-2.5390628523932253" x2="5.790143423709454" y2="-2.582429334078305"/>
      <reactantList>
        <molecule molID="m1">
          <atomArray atomID="a1 a2 a3" elementType="N N Cl" x2="1.88406 2.75009 3.61611" y2="-2.32504 -2.82504 -2.32504"/>
          <bondArray>
            <bond id="b1" atomRefs2="a1 a2" order="1"/>
            <bond id="b2" atomRefs2="a2 a3" order="1"/>
          </bondArray>
        </molecule>
      </reactantList>
      <productList>
        <molecule molID="m2">
          <atomArray atomID="a1 a2" elementType="N N" x2="6.51611 7.51611" y2="-2.62504 -2.62504"/>
          <bondArray>
            <bond id="b1" atomRefs2="a1 a2" order="1"/>
          </bondArray>
        </molecule>
        <molecule molID="m3">
          <atomArray atomID="a1" elementType="Cl" x2="9.71611" y2="-2.68754"/>
        <bondArray/>
        </molecule>
      </productList>
    </reaction>
  </MChemicalStruct>
</MDocument>

For more information, see Marvin Document Website.

 

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2023-09-25, 299🔥, 0💬