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 > > ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
