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#162 Modified Atom and IAtom classes

closed
nobody
None
5
2012-10-08
2010-03-05
No

We have developed a program, SMARTCyp, for prediction of CYP450 metabolism based on CDK and JChemPaint. Our article has been accepted by ACS Medicinal Chemistry Letters. Mostly, new classes were written that implement the existing source code, however 2 existing CDK classes had to be modified. These two modified classes are attached and I would kindly like to ask if the new code, or part of it, would be suitable for inclusion or a patch to the code distrubuted by CDK.

Regards,
David Gloriam, dg@farma.ku.dk

Discussion

  • David Gloriam

    David Gloriam - 2010-03-05

    Modified Atom class

     
  • David Gloriam

    David Gloriam - 2010-03-05

    Modified IAtom class

     
  • Egon Willighagen

    Hi David,

    thanx for putting the patch up here!

    There is a preferred way of adding these kind of application specific fields, the get/setProperty().

    You could define four constants somewhere in your application:

    ENERGY, RANKING, SCORE, ACCESSIBILITY

    and then just use

    IAtom.setProperty(ENERGY, new Double());

    and

    (Double)IAtom.getProperty(ENERGY);

    Hoping this helps,

    Egon

     
  • Egon Willighagen

    Closing this one, as the current API has the suggested solution. But it is very much appreciated that the patch ended up here, and it will stay here for future reference too, in case people will ask about changes made to the CDK for SMARTCyp.

     

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