Reply – Re: Filter PDB with COMPND Identifier
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Re: Filter PDB with COMPND Identifier
— by Jack Shultz-2 Jack Shultz-2
Another thing I did was replace all the COMPND strings with title.
Still no luck filtering.

On Fri, Nov 20, 2009 at 2:23 PM, Jack Shultz <[hidden email]> wrote:

> Trying to filter a PDB file starting with this compound
>
> COMPND    omega_1
> HETATM    1  C1  UNL     1       1.852  -3.133   1.682  1.00  0.00           C
> HETATM    2  C2  UNL     1       0.996  -2.034   1.424  1.00  0.00           C
> HETATM    3  C3  UNL     1       2.869  -2.681   2.494  1.00  0.00           C
>
> I tried it two ways
>
> [boincadm@vps Ambinter_LL_3D_1-1]$ babel -ipdb Ambinter_LL.pdb -opdb
> omega_1.pdb --filter "COMPND='omega_1'"
> 0 molecules converted
> 52 info messages 12 audit log messages
> [boincadm@vps Ambinter_LL_3D_1-1]$ babel -ipdb Ambinter_LL.pdb -opdb
> omega_1.pdb --filter "title='omega_1'"
> 0 molecules converted
> 52 info messages 12 audit log messages
>
>
>
> --
> Jack
>
> http://drugdiscoveryathome.com
> http://hydrogenathome.org
>



--
Jack

http://drugdiscoveryathome.com
http://hydrogenathome.org

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