Hi JD, I added an 'altLocs' attribute to Residue that returns the set of altLocs, if any. It will be in tonight's build. The code to generate the set of altLocs is not long, namely: set([a.altLoc for a in r.residues if a.altLoc.isalnum()]) I added it to the Residue class with the 'property' Python built-in function, i.e.: Residue.altLocs = property(lambda r: set([a.altLoc for a in r.residues if a.altLoc.isalnum()])) So you could do that yourself with other properties you would like Residues (etc.) to have. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Sep 8, 2009, at 10:35 AM, Jean Didier Pie Marechal wrote:

Hi again,

Would it be a great amount of extra work that the residue attributes count with one that returns whether a residue has one or more rotamer? That could return whether 0/1 (no multiple rotamer/multiple rotamers) or directly the number of rotamers present in the pdb.

That would eased some of the scripting we do.

Best,

JD

Dr. Jean-Didier Maréchal Lecturer Computational Biotechnological Chemistry @ Transmet Unitat de Química Física Departament de Química Universitat Autònoma de Barcelona Edifici C.n. 08193 Cerdanyola (Barcelona) Tel: +34.935814936 e-mail: JeanDidier.Marechal@uab.es

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