Jmol / Feature Requests / #154 isotope support in CML

#154 isotope support in CML

Status: closed

Owner: Bob Hanson

Labels: None

Priority: 5

Updated: 2009-04-06

Created: 2009-04-06

Creator: Angel Herraez

Private: 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.

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Angel Herraez - 2009-04-06

[14C] acetate, 3D CML format

acetate_14C.cml

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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.

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Bob Hanson - 2009-04-06

assigned_to: nobody --> hansonr

status: open --> closed
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Bob Hanson - 2009-04-06

version=11.7.32_dev

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

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isotope support in CML

An interactive viewer for three-dimensional chemical structures.

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#154 isotope support in CML

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