[Cdk-devel] [ cdk-Patches-2964103 ] Modified Atom and IAtom classes

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Patches item #2964103, was opened at 2010-03-05 11:14
Message generated for change (Comment added) made by egonw
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: David Gloriam (davidgloriam)
Assigned to: Nobody/Anonymous (nobody)
Summary: Modified Atom and IAtom classes

Initial Comment:
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...@fa...

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>Comment By: Egon Willighagen (egonw)
Date: 2010-03-05 11:23

Message:
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

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