[ccp4bb] elbow and compound library

Tue, 03 Mar 2009 11:18:10 -0800 

Hi All,

I downloaded a stausporine PDB file and used elbow to generate the cif file
for my ccp4 refinement. It gave the following error message:


0:00 Bondise Bondise Bondise Bondise Bondise Bondise Bondise Bondise Bondise
B

    Failed to determine the bonding of a fragment of the molecule.

    PDB file elbow.stau_pdb.001.pdb written.
    Bonding file elbow.stau_pdb.001.bonding.py written.

    Edit bonding file to reflectALTERNATIVELY

    Re-run eLBOW with the --reel option and the molecule wil be loaded
    into REEL.  Edit the bonds and save the results as "fixed.cif" to
    allow eLBOW to load the bonding. the desired bond.



I guess stausporine was quite complicated molecule. How do I rerun the elbow
with reel option? What other programs you can use to generate compound
library file?


Thanks!

Eric

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