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) ).
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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