Hi,
Without information about whether or not atoms are bonded, and the orders
of the bonds between them, there's no sensible way to get an XYZ file into
the RDKit. If you can combine the XYZ file with a SMILES (or some other
format that has bond information), then it should be no problem
-greg
On Sat, Jan 17, 2015 at 3:57 PM, Naeem Attari <[email protected]> wrote:
> Hi,
>
> Is it possible to generate rdkit mol object only from xyz coordinates?
> It would be useful to connect rdkit with other tools.
>
> Was asked earlier:
> http://sourceforge.net/p/rdkit/mailman/message/31601105/
>
> Thanks
> Kind Regards
> Shaikh Naeem
>
>
>
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------------------------------------------------------------------------------
New Year. New Location. New Benefits. New Data Center in Ashburn, VA.
GigeNET is offering a free month of service with a new server in Ashburn.
Choose from 2 high performing configs, both with 100TB of bandwidth.
Higher redundancy.Lower latency.Increased capacity.Completely compliant.
http://p.sf.net/sfu/gigenet
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