I have used mol2 files with many thousands of atoms. Can you explain why you
think there's a restriction or send me an example file?
Thanks very much,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
web: http://hutchison.chem.pitt.edu/
> On Feb 10, 2015, at 10:13 AM, Browning Nicholas John
> <nicholas.brown...@epfl.ch> wrote:
>
> Hi All,
>
> It seems to me that there is a restriction on the number of atoms (~1000) OB
> can handle when using mol2 file format. I know this is also true for SMILES
> and InChI however this doesn't make much sense for mol2.
>
> I currently do mutations/atom manipulations with large proteins with
> non-standard residues, so its a requirement that I load molecules with
> formally defined bonding. Loading with PDB leads to incorrect bonding when I
> attempt to dump out after modifications.
>
> Can anyone offer any solutions?
>
> Nick
>
>
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hub for all things parallel software development, from weekly thought
leadership blogs to news, videos, case studies, tutorials and more. Take a
look and join the conversation now. http://goparallel.sourceforge.net/
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