hi,
currently the XLogP algorithm is implemented in the CDK. It is actually
based on atom type contributions, XlogP=Sum of atom type contributions. Of
course you can assign these values to the atoms of an atomcontainer.
Therefore in the qsar.descriptors.XlogPDescriptorClass after every xlogP +=
statement atoms[i].setProperty("AlogP", value) could be set.
Drawback:
- Intramolecular interactions are not considered (its an estimate)
- Atom types not defined get nothing
There are contributions of intramolecular interactions considered in XlogP,
but I dont know how much sense an equal splitting of the value betwee nthe
contributing atoms would make.
best regards
Christian
> --- Ursprüngliche Nachricht ---
> Von: "E.O. Cannon" <[EMAIL PROTECTED]>
> An: [EMAIL PROTECTED]
> Kopie: [email protected]
> Betreff: [Cdk-user] AlogP
> Datum: 04 Apr 2006 14:26:51 +0100
>
> Egon,
>
> I was wondering if it is possible, or would be possible in the future to
> get individual atomic contributions for logP i.e. alogP?
>
> I know that the contributions for the molecule are simply a sum of the
> individual atomic contributions i.e. additive, its just there doesn't
> appear to be anyway [well not that I'm aware of] of accessing individual
> atomic contributions.
>
> I'm working on a program that uses atom properties and think this would be
> very useful.
>
> Thanks in advance,
>
> Ed Cannon
>
>
>
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