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#19 IUPAC-NIST Chemical Identifier (IChI)

2.0.x
closed
Geoff Hutchison
Output (10)
9
2012-10-23
2003-03-12
Geoff Hutchison
No

The IChI standard is evolving and no set standard
appears to have been set. However, it is a format that
Open Babel should eventually support:

http://www.iupac.org/projects/2000/2000-025-1-800.html

-Geoff

Discussion

  • Peter Murray-Rust

    Peter Murray-Rust - 2005-03-07

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    InChI V1.0RC should be out in ca weeks. It think it is
    extremely important to have a reader and this shouldn't be
    too difficult - we have to make sure it is stable
    IIn principle it can be linked into OB as a DLL but we have
    to find the right hooks

    petermr

     

  • Geoff Hutchison

    Geoff Hutchison - 2005-03-18

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    I'm raising the priority level on this.

    The current openbabel-new-framework branch should make it easy to link
    in InChI -- but this would be key for a 2.0 release.

    As it stands, the InChI standard should be finalized on Monday.

    -Geoff

     

  • Geoff Hutchison

    Geoff Hutchison - 2005-05-13

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    The InChI code is now working on both Windows/VC++ and UNIX-ish
    build environments.

    There are still some potential licensing issues, but these should be
    ironed out before the release.

    Transforming an InChI into an actual structure is not currently
    developed, however.

    -Geoff