#154 isotope support in CML

closed
None
5
2009-04-06
2009-04-06
No

Jmol already supports isotopes in MOL, XYZ and (limited) PDB. I just found an example of CML file (from PubChem) where isotopes are specified by simply inserting a string like
isotope="14"
inside the <atom tag, just before the x3= parameter
This should be easy to implement and would enhance isotope support.

Discussion

  • Angel Herraez

    Angel Herraez - 2009-04-06

    [14C] acetate, 3D CML format

     
  • Angel Herraez

    Angel Herraez - 2009-04-06

    Hmmm. sorry, not from PubChem but from a Nature Chemistry article. It is 2D though:
    http://www.nature.com/nchem/journal/v1/n1/cml/nchem.100-comp7.cml

    The attached file, [14C]acetate, could be used as test system. It is 3D, taken from trunk/Jmol-datafiles/cml and edited by me to insert the isotope field.

     
  • Bob Hanson

    Bob Hanson - 2009-04-06
    • assigned_to: nobody --> hansonr
    • status: open --> closed
     
  • Bob Hanson

    Bob Hanson - 2009-04-06

    version=11.7.32_dev

    # new feature: CML "isotope" and CML "partial12" bond order.

     

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