] 3D alignment in Python: align conformers of 2
molecules
To: beginn...@hotmail.de
CC: rdkit-discuss@lists.sourceforge.net
On Fri, Jun 27, 2014 at 7:57 AM, Thomas Strunz beginn...@hotmail.de wrote:
thanks for your quick reply. This helped to improve the alignment.
I'm glad to hear it!
How
: Re: [Rdkit-discuss] 3D alignment in Python: align conformers
of 2 molecules
To: beginn...@hotmail.de
CC: rdkit-discuss@lists.sourceforge.net
On Fri, Jun 27, 2014 at 7:57 AM, Thomas Strunz beginn...@hotmail.de
mailto:beginn...@hotmail.de wrote:
thanks for your quick reply. This helped
-discuss] 3D alignment in Python: align conformers of 2
molecules
To: beginn...@hotmail.de
CC: rdkit-discuss@lists.sourceforge.net
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
On Fri, Jun 27, 2014 at 7:57 AM, Thomas Strunz beginn...@hotmail.de 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. :-)
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
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
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