Hi,
I'm a little bit puzzled by the behavior of the following code:
----------------------------
import pybel
ob = pybel.ob
smi = 'c1ccccc1'
mol = pybel.readstring('smi', smi).OBMol
print "RESIDUES FOUND:", len([ x for x in ob.OBResidueIter(mol)])
mol.GetAtom(1).GetResidue()
print "RESIDUES FOUND:", len([ x for x in ob.OBResidueIter(mol)])
print mol.GetResidue(0).GetName()
----------------------------
On v2.3.1 the output is:
  RESIDUES FOUND: 0
  RESIDUES FOUND: 1
  LIG


Basically, the OBMol has no residues before OBAtom.GetAtom() gets called, then 
one is 
created (and named "LIG").
It seems like a bug to me, but I want to be sure I'm not missing anything 
before reporting 
it...

Thanks,

S

-- 
  Stefano Forli, PhD

  Staff Scientist
  Molecular Graphics Laboratory
  Dept. of Integrative Structural
   and Computational Biology, MB-112F
  The Scripps Research Institute
  10550  North Torrey Pines Road
  La Jolla,  CA 92037-1000,  USA.

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     fax: +1 (858)784-2860
     email: fo...@scripps.edu
     http://www.scripps.edu/~forli/

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