On Fri, Nov 16, 2012 at 01:59:33PM +0200, Nina Jeliazkova wrote: > On 16 November 2012 13:18, <[email protected]> wrote: > > There will soon be an additional accessor to the parser returning > > an AtomContainerSet. This will also make it easy to enable > > > If the suggestion is for the SMILES parser to return AtomContainerSet > instead of a single molecule, I believe it is not the right approach. It > might be useful for visualisation purposes, but not for calculations (yes, > there are prediction algorithms who take a 'disconnected' salt).
See the two lines above ;) I'm not sure if a query function would make a differences /wrt thread safety comparing to what we have. I have to read about that more. ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
