Re: [Cdk-user] Computing the LogD

2017-07-10 Thread 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 comp

Re: [Cdk-user] Computing the LogD

2017-07-09 Thread 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 woul

Re: [Cdk-user] Computing the LogD

2017-07-09 Thread 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: ALOGPD

Re: [Cdk-user] Computing the LogD

2017-07-09 Thread 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

[Cdk-user] Computing the LogD

2017-07-09 Thread Yannick .Djoumbou
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 -