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#90 SMILES input for JChemPaint

closed
Rajarshi Guha
None
5
2012-10-08
2006-08-23
biiej
No

I have an elegant idea for JChemPaint an SMILES
input box simmilar to address bar in web browser.

Please see attached image ...

PS: Sorry to submitting into cdk.smiles component
but i can't find jchempaint component.

Discussion

  • biiej
    biiej
    2006-08-23

    SMILES Input Box

     
    Attachments
  • Logged In: NO

    Looks very nice! Is that a mockup, or actually coded?

     
  • biiej
    biiej
    2006-08-23

    Logged In: YES
    user_id=1532512

    It has potential to be used for other means
    structure textual input for example it can
    be used for entering CAS/IChI numbers to be
    retrieved from database etc.

     
  • biiej
    biiej
    2006-08-23

    Logged In: YES
    user_id=1532512

    :-) Just mockup, i indeed code however
    i am full-time employed + student +
    in middle of starting own sf project.

     
  • Logged In: YES
    user_id=1025007

    I coded something similar in ToxTree software. It's a
    JPanel descendant and can keep a history of entered
    SMILES. Feel free to snip code from there.

    http://ecb.jrc.it/QSAR/home.php?
    CONTENU=/QSAR/qsar_tools/qsar_tools_toxtree.php

    Regards,
    Nina

     
  • Rajarshi Guha
    Rajarshi Guha
    2006-09-19

    Logged In: YES
    user_id=349408

    I've got an initial implementation. A screenshot is
    included. Currently it will accept SMILES. It also has code
    to accept an InChI - but it's commented out, sicne I'm not
    sure about how feasible it is to distribute the InChI stuff.
    Currently I have not committed the code -if it's suitable
    I'll do so