Yay! It all works now; many many thanks.
The PDBQT format is not yet close to ready; it still needs to be programmed
so that it can do the root-and-branch layout for molecules with many
rotatable bonds, and needs to be tidied up to remove the remaining bits of
the PDB format from it (I used that as a template). I'll try and send it in
next week?
All the best,
Stuart
On 4 August 2010 15:51, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote:
> > You didn't say whether you are using the subversion trunk or not - it
> > sounds like you aren't. See http://openbabel.org/wiki/CMake for
> > information on checking and compiling the development code.
>
> Or if you think the PDBQT format is close to ready, you can also send it to
> Noel or myself and we'll add it to the SVN trunk for testing.
>
> There is a snapshot of 2.3.0b2 available:
>
> https://sourceforge.net/projects/openbabel/files/openbabel-snapshots/2010-08-03/openbabel-2.3.0b2-20100803-r3942.tar.gz/download
>
> Hope that helps,
> -Geoff
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