Re: [Cdk-user] Computing the LogD

[Yannick .Djoumbou]

Thanks for replying.

Yannick

On Sun, Jul 9, 2017, 11:09 PM Egon Willighagen, 
wrote:

> Hi Yannick,
>
> I don't think we have a LogD model.
>
> Egon
>
>
> On Sun, Jul 9, 2017 at 11:08 PM, Yannick .Djoumbou 
> wrote:
> > Hey all,
> >
> > I am looking for a tool to compute the LogD for various compounds. I
> could
> > not find any function/module that computes this property. Is there one?
> If
> > not, what would you recommend as a freely accessible library that
> computes
> > the LogD?
> >
> > Thanks,
> > Yannick
> >
> >
> --
> > Check out the vibrant tech community on one of the world's most
> > engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> > ___
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> > Cdk-user@lists.sourceforge.net
> > https://lists.sourceforge.net/lists/listinfo/cdk-user
> >
>
>
>
> --
> E.L. Willighagen
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
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> ORCID: -0001-7542-0286
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>
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Re: [Cdk-user] Computing the LogD

[Egon Willighagen]

Hi Yannick,

I don't think we have a LogD model.

Egon


On Sun, Jul 9, 2017 at 11:08 PM, Yannick .Djoumbou  wrote:
> Hey all,
>
> I am looking for a tool to compute the LogD for various compounds. I could
> not find any function/module that computes this property. Is there one? If
> not, what would you recommend as a freely accessible library that computes
> the LogD?
>
> Thanks,
> Yannick
>
> --
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> ___
> Cdk-user mailing list
> Cdk-user@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/cdk-user
>



-- 
E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
ORCID: -0001-7542-0286
ImpactStory: https://impactstory.org/u/egonwillighagen

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Re: [Cdk-user] Computing the LogD

[Yannick .Djoumbou]

Hi David,

The logD is different from the logP. Well in some cases, they are
approximately the same. The LogD is more dependent on the pH. And
currently, I would really like to compute the logD.

Thanks,
Yannick

On Sun, Jul 9, 2017 at 3:40 PM, David Hall  wrote:

> CDK has logP descriptors: ALOGPDescriptor, MannholdLogPDescriptor, and
> XLogPDescriptor
>
>
> > On Jul 9, 2017, at 5:08 PM, Yannick .Djoumbou 
> wrote:
> >
> > Hey all,
> >
> > I am looking for a tool to compute the LogD for various compounds. I
> could not find any function/module that computes this property. Is there
> one? If not, what would you recommend as a freely accessible library that
> computes the LogD?
> >
> > Thanks,
> > Yannick
> > 
> --
> > Check out the vibrant tech community on one of the world's most
> > engaging tech sites, Slashdot.org! http://sdm.link/slashdot__
> _
> > Cdk-user mailing list
> > Cdk-user@lists.sourceforge.net
> > https://lists.sourceforge.net/lists/listinfo/cdk-user
>
>
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Re: [Cdk-user] Computing the LogD

[David Hall via Cdk-user]

CDK has logP descriptors: ALOGPDescriptor, MannholdLogPDescriptor, and 
XLogPDescriptor


> On Jul 9, 2017, at 5:08 PM, Yannick .Djoumbou  wrote:
> 
> Hey all,
> 
> I am looking for a tool to compute the LogD for various compounds. I could 
> not find any function/module that computes this property. Is there one? If 
> not, what would you recommend as a freely accessible library that computes 
> the LogD?
> 
> Thanks,
> Yannick
> --
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! 
> http://sdm.link/slashdot___
> Cdk-user mailing list
> Cdk-user@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/cdk-user


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