Reply – Re: problem with sdf->pdb conversion
Your Name
Subject
Message
or Cancel
In Reply To
Re: problem with sdf->pdb conversion
— by Roni Gordon Roni Gordon
Hi Vincent,

That does appear to be the case... I went back and checked the SDF to
find all Z=0.  PRODRG has the option for energy minimization, which
gives a reasonable 3D structure with appropriate CIF constraints; but
it's web-based.  Are there any equivalent command line tools, or other
ideas for producing 3D coordinates?

Thanks again,

Roni

> On mardi 03 juin 2008, you wrote:
> In the attached test.mol, only 2D coordinates are included ? This
> can't be the intermediate mol file used as input ? Unless prodrg does
> the 2D->3d transform ?
>
> --
> Vincent Favre-Nicolin
> Université Joseph Fourier
> http://v.favrenicolin.free.fr
> ObjCryst & Fox : http://objcryst.sourceforge.net



-------------------------------------------------------------------------
Check out the new SourceForge.net Marketplace.
It's the best place to buy or sell services for
just about anything Open Source.
http://sourceforge.net/services/buy/index.php
_______________________________________________
OpenBabel-discuss mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss