subject:"\[Cdk\-user\] XlogP descriptor query"

Re: [Cdk-user] XlogP descriptor query

2015-05-12 Thread John M

Hi Rahul, Please post questions to list rather than directly. CDK 1.5.x uses the AtomContainer class. There is also the AtomContainerSet for collections of molecules but TBH you're better off using SetIAtomContainer for most uses. J

[Cdk-user] XlogP descriptor query

2015-05-11 Thread rahul singh gurjar

Hi I am using cdk descriptor library for my masters project, I am trying to develop a BCS classifier, for that I need to calculate XlogP descriptor which I tried using both cdkui descriptor calculator as well as by using class XlogP descriptor. But I am getting different results from both. for ex

Re: [Cdk-user] XlogP descriptor query

2015-05-11 Thread John M

Regards, John W May john.wilkinson...@gmail.com On 11 May 2015 at 10:03, John M john.wilkinson...@gmail.com wrote: Hi Rahul, Just to check for the CDKUI, do you mean CDK Descriptor Calculator GUI, Padel, Knime? Which version of CDK are you using. There were some bug fixes between 1.4 and