Thanks! Unfortunately, I've been called away by a death and a funeral in the
family, so haven't been able to finish work on the pdbqt format. I'll
finalise it once I'm returned.
All the best,
Stuart
On 9 August 2010 13:40, Noel O'Boyle <baoille...@gmail.com> wrote:
> On 9 August 2010 18:16, Stuart Armstrong <stuart.armstr...@inhibox.com>
> wrote:
> > The pdbqt format (after a little bit of tidying up and testing) should be
> > ready to submit by the end of the week.
> > One last thing is lacking, though, and that's the ability to pass a
> > numerical value to the write options (the number of rotatable bonds); how
> is
> > this done? If n is the option, then would it be:
> > -xn 99
> > -xn"99"
> > -n 99
> > -n"99"
> > (I haven't had any luck with any of these, nor have I managed to
> recuperate
> > the numerical value using pConv->IsOption("n",OBConversion::OUTOPTIONS)
> ).
>
> We are moving from 'babel' to 'obabel' over time. Babel doesn't
> support write option parameters; obabel does. Number 1 or number 2
> should work with obabel. (ccing to Chris in case I'm wrong!).
>
> > All the best,
> > Stuart
> >
> > On 5 August 2010 11:21, Stuart Armstrong <stuart.armstr...@inhibox.com>
> > wrote:
> >>
> >> 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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