What Is CML (Chemical Markup Language)?

CML (Chemical Markup Language) is an XML based file format to store chemical structures including molecules and reactions. CML has been developed by Murray-Rust, Rzepa and others since 2010.

Example of a CML file for a reaction:

<?xml version="1.0" ?>
<cml>
<reaction>
<reactantList>
<molecule>
    <atomArray>
        <atom id="a0" elementType="N" x2="1.88406" y2="-2.32504"/>
        <atom id="a1" elementType="N" x2="2.75009" y2="-2.82504"/>
        <atom id="a2" elementType="Cl" x2="3.61611" y2="-2.32504"/>
    </atomArray>
    <bondArray>
        <bond atomRefs2="a0 a1" order="1"/>
        <bond atomRefs2="a1 a2" order="1"/>
    </bondArray>
</molecule>
</reactantList>
<productList>
<molecule>
    <atomArray>
        <atom id="a0" elementType="N" x2="6.51611" y2="-2.62504"/>
        <atom id="a1" elementType="N" x2="7.51611" y2="-2.62504"/>
    </atomArray>
    <bondArray>
        <bond atomRefs2="a0 a1" order="1"/>
    </bondArray>
</molecule>
<molecule>
    <atomArray>
        <atom id="a0" elementType="Cl" x2="9.71611" y2="-2.68754"/>
    </atomArray>
</molecule>
</productList>
</reaction>
</cml>

For more information, see CML Website.

⇒ CDXML (ChemDraw XML) for Reactions

⇐ RXN - Reaction File Format

⇑ Reaction Presentations and File Formats

⇑⇑ Reaction FAQ