On 23/08/2010 16:19, Igor Filippov wrote: > > A question about MCDL and coordinate generation in general - I remember > there was discussion to adopt RDKit methods for that, has this been > abandoned in favor of MCDL?
Some time ago as an exercise I showed it was possible to call RDKit's depiction from babel, but it required importing a large part of RDKit. It wasn't practical in this way. The more fundamental recoding of OpenBabel based on MolCore, probably largely from RDKit, has not moved much recently. > Not to dis MCDL but RDKit seems to be more flexible (for example it can > generate coordinates for any part of the structure while MCDL can only > do that for a terminal superatom or the whole structure) and the results > appear to be more visually appealing. Some of the less visually appealing cases with the MCDL code maybe could be improved by supplying an additional template. I've just written a tutorial for the next version's docs showing how to do this, but the templates are only molecules in an sd file. Some bad looking examples would be welcome. Could you give an example of needing to generate coordinates for a non-terminal part of a structure? I seem to remember that Sergei Trepalin responded pretty quickly to your request for the terminal superatom facility. Chris ------------------------------------------------------------------------------ Sell apps to millions through the Intel(R) Atom(Tm) Developer Program Be part of this innovative community and reach millions of netbook users worldwide. Take advantage of special opportunities to increase revenue and speed time-to-market. Join now, and jumpstart your future. http://p.sf.net/sfu/intel-atom-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
