I'm trying to align all conformers of 2 molecules (and keep the best ones)
using the python api by following some of the tutorials:
http://nbviewer.ipython.org/gist/greglandrum/4316435/Working%20in%203D.ipynb
http://nbviewer.ipython.org/github/greglandrum/rdkit_blog/blob/master/notebooks/Using%2
Hi Thomas,
I think there are a couple of problems with the code here:
1) you aren't storing the confirmation of the conformer of "mol" that
produces the best alignment (cid in the above code)
2) you aren't keeping the best alignment since you repeatedly run the same
molecule instances through the
Hi Greg,
thanks for your quick reply. This helped to improve the alignment.
How can I reproduce the alignment done in with the Open3DAlign Node in Python?
Is it possible at all?
Best Regards,
Thomas
From: greg.land...@gmail.com
Date: Fri, 27 Jun 2014 05:10:42 +0200
Subject: Re: [Rdkit-discuss
On Fri, Jun 27, 2014 at 7:57 AM, Thomas Strunz wrote:
>
> thanks for your quick reply. This helped to improve the alignment.
>
>
I'm glad to hear it!
> How can I reproduce the alignment done in with the Open3DAlign Node in
> Python? Is it possible at all?
>
But of course. :-)
There's some exam
4 matches
Mail list logo