[Cdk-user] Re: RTool Algo-Explanation?

2006-01-12 Thread Rich Apodaca
Hi Sneha, The reference does exist, but it's biblio is incomplete. The correct reference is: Tonnelier, Jauffret, Hanser, and Kaufmann. Tetrahedron Computer Methodology 1990 (3) 351-358 The reference in the javadoc cites the journal as "Tetrahedron", which is incorrect - I remember it taking me

Re: [Cdk-user] problem with dynamic chemical structure image display on web page

2006-01-12 Thread Christoph Steinbeck
Rajarshi Guha wrote: Going by Christoph's suggestion of doing a best fit, you could try using the Kabsch alignment on the two molecules (though I'm not sure what will happen when it is asked to align 2D coordinates) Alternatively, each time the structure is rendered, rotate the structure so that

Re: [Cdk-user] problem with dynamic chemical structure image display on web page

2006-01-12 Thread Nina Jeliazkova
Rajarshi Guha <[EMAIL PROTECTED]> wrote: > On Wed, 2006-01-11 at 21:40 +0100, Christoph Steinbeck wrote: > > zhen Qixiong wrote: > > > How are you! Every body, > > > My Name is Qixiong. I am using CDk to develop software > > > which can be used to display chemical structure. While > > > using CDK,