On 05/01/2014 11:18 AM, John Doe wrote: > Hi Nicolas, > > Thanks for the suggestion but I failed to mention I am using Python.
pybel molecule: for a in molecule.atoms : print a.OBAtom.GetType() Element: et = openbabel.OBElementTable() elt = et.GetSymbol( a.OBAtom.GetAtomicNum() ) NOTE: elt.lower() can be "xx" HTH, -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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