As a rule, you should always include all input files you use. Otherwise we
can't say much about the output you provided.
On Mon, Nov 18, 2013 at 4:09 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>wrote:
> On 11/16/2013 11:40 AM, Dimitri Maziuk wrote:
>
> > I guess now I'll have to come up with a different test plan.
>
> So I downloaded both "2D" and "3D" SFDs for L- and D-Alanine from
> PubChem, ran them through my scripts and compared to the original and to
> chem. comps in ligand expo.
>
> OB generates the same output from 2D and 3D SDF.
>
> For L-Alanine:
>
> PC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
> PDB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
> OB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i4+1
>
Are you saying there is a problem, or is this just interesting for some
reason?
Craig
>
> For D-Alanine:
>
> PC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
> PDB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
> OB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/i4+1
>
> --
> Dimitri Maziuk
> Programmer/sysadmin
> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>
>
>
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