Nigel W. Moriarty
nwmoriarty at lbl.gov
Mon Jun 2 12:17:44 PDT 2008
Thanks for your patience while I was away. I have answered your
> When you set the --xyz option along with --clean then your .xyz file
> is deleted. Of course the easy solution is simply to not use --clean
> but I imagine that it is a minor bug since it doesn't happen with
Sure, I put this in to quickly delete so files. I think its better to
use --no-output which doesn't write most of the files to disk. I'll
look into --clean and may remove it.
> Secondly I have a slightly larger problem. When an isoSMILES with more
> than one molecule is inputted then phenix.elbow joins them up to a
> single molecule (or places them so closely that all programs,
> including phenix.elbow, interprets them as one molecule when
> converting to a format such as mol2 with explicit bonds).
> For an example try
> phenix.elbow --output=009_3085017 --write_hydrogens=false --overwrite
> --clean --tripos --smiles='C=CCN.C1C(O1)CCl'
> The period is supposed to designate two seperate molecules.
You are correct that a period means two separate molecules. If you are
using eLBOW to generate restraints for a protein refinement, you should
never pass two molecules (via SMILES) because of the nature of the
lookup that is required for a ligand and its restraints. That is, a
single molecule such have a single three character code. Also, the
quantum code does not rely on explicit bond definitions to calculate the
Having said that, eLBOW does operate on a PDB with multiple ligands in a
sensible fashion so if you can provide a case for running
rather than running
and some sort of rationale I'm sure I can support it.
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709
Fax : 510-486-5909
Email : NWMoriarty at LBL.gov
Web : CCI.LBL.gov
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