Dear RDkitters,
I am currently exploring the RECAP functionality to fragment molecules and
would like to keep the functional group information instead of the dummy
atoms (e.g. the hole amide group instead of CO or N, respectively). What
would be the best way to replace the dummy atom in the leaves-smiles-string
by the original splitted functional group, e.g. by finding neighbouring
atoms in higher levels of the hierarch tree? Other recommendations or
solution suggestions are of course also welcome :-)
Cheers,
Simone
--
Dr. Simone Fulle
Post-doctoral Researcher
InhibOx, Ltd
Oxford Centre for Innovation, Suites F14-F16
New Road
Oxford, OX1 1BY, UK
------------------------------------------------------------------------------
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
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
