It is possible to use OpenBabel to align molecules based on a SMARTS string.
> Message: 1 > Subject: Re: [Jmol-users] 10.00.11 > From: Rajarshi Guha <[EMAIL PROTECTED]> > To: [email protected] > Date: Fri, 04 Mar 2005 11:13:10 -0500 > Reply-To: [email protected] > > On Fri, 2005-03-04 at 09:49 -0500, Philip Bays wrote: > > > Finally, and this is much more tricky, can we align structures? All > > of the 200 I was looking at were substituted indoles. Would it be > > possible to align the indole ring in all structures and then look at > > all of the frames simulataneously? Would anyone in the > > pharmaceutical fields find this useful? If not, there is no reason > > to spend time on it. > > That would be a very useful thing to have. > > The code to do alignment (Kabsch algorithm) is implemented in the CDK. > Is it possible to simply reuse that code? Or would it have to be written > from scratch (license issues)? > -- Whatever you Wanadoo: http://www.wanadoo.co.uk/time/ This email has been checked for most known viruses - find out more at: http://www.wanadoo.co.uk/help/id/7098.htm ------------------------------------------------------- SF email is sponsored by - The IT Product Guide Read honest & candid reviews on hundreds of IT Products from real users. Discover which products truly live up to the hype. Start reading now. http://ads.osdn.com/?ad_id=6595&alloc_id=14396&op=click _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
