On 1/17/2015 8:57 AM, Naeem Attari wrote: > Hi, > > Is it possible to generate rdkit mol object only from xyz coordinates? > It would be useful to connect rdkit with other tools.
If you can't transform your xyz coordinates into pdb ATOM line, then probably not. Dima ------------------------------------------------------------------------------ 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 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
