I can highly recommend the pyMOL interface as well (rpc.py). It is quite powerful once you write functions on top of it and combine it with other python things (database access), particularly with the CGO's (e.g. rdkit/Chem/PyMol.py).
On Wed, May 20, 2009 at 08:14, markus kossner <[email protected]> wrote: > Message: 7 > Date: Tue, 19 May 2009 18:17:55 +0100 > From: Peter Harley <[email protected]> > Subject: Re: [Rdkit-discuss] GUI > To: George Oakman <[email protected]> > Cc: [email protected] > Message-ID: <[email protected]> > Content-Type: text/plain; charset=windows-1252; format=flowed > > George Oakman wrote: > >> > Dear all, >> > >> > I was wondering if there is a GUI part of the RDKit. From the various >> > documents it looks like there is, but I don't seem to be able to find >> > it within the Code folder. Is this a commercial component or under a >> > different licensing scheme? >> > >> > Many thanks, >> > >> > George. >> > >> > Hi, > > Someone asked this a while back. I've quoted Greg's reply below (I > understand he's on holiday at the moment, and usually the only person > who can answer questions!) > > Pete > > > PyQt3 for Windows was a commercial product and, as such, never really > available for free download from Riverbank. Since Qt3 has been > deprecated for quite a while, it makes sense that Riverbank no longer > provides PyQt3. > > What this means for the RDKit GUI is that it's not useable on Windows > unless you have an existing PyQt license. > > To change this, the RDKit GUI code would have be ported to use PyQt4. > This is a big change that would take a lot of time. Since I don't use > most of the GUI code anymore, I am unlikely to find the time to do the > port anytime soon. The one exception to this is the SDView > application, which I will probably get fully updated sometime this > year. > > Charlie, what exactly do you want to do with the GUI ? > > Best Regards, > -greg > > > > Dear George, > additionally I can remember the pymol interface that was capable of > showing the Pharmacophores and so on. This was done via pymols XML interface. > Have a look at rdkit/Chem/PyMol.py > > Best regards, > Markus > > > ------------------------------------------------------------------------------ > Crystal Reports - New Free Runtime and 30 Day Trial > Check out the new simplified licensing option that enables > unlimited royalty-free distribution of the report engine > for externally facing server and web deployment. > http://p.sf.net/sfu/businessobjects > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
