hanks,
- Lee-Ping
- Original Message -
From: "Geoffrey Hutchison"
To: "Lee-Ping Wang"
Cc: openbabel-discuss@lists.sourceforge.net
Sent: Friday, April 27, 2012 6:15:22 PM
Subject: Re: [Open Babel] Questionable behavior in obrotate (or babel)
> I believe that '
> I believe that 'obrotate' is determining the atom numbers from the SMART
> pattern, and this becomes a problem when the atom numbers in 'obrotate' don't
> match the atom numbers from the XYZ generated by babel. In the first example
> (isoleucine), there are two explicit hydrogens that obrotat
Hi there,
I'd like to lead off by thanking everyone for creating such a great software
toolkit. It has been very valuable in my research!
I noticed that 'obrotate' was giving me some unexpected behavior for some
molecules when I apply it to rotate certain bonds in 'babel'-generated XYZ
file
