Reply – Re: problem with sdf->pdb conversion
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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,


> 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
> ObjCryst & Fox :

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