2010/12/10 Jan Marten Simons <span dir="ltr">&lt;<a href="mailto:marten@xtal.rwth-aachen.de">marten@xtal.rwth-aachen.de</a>&gt;</span><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
So from looking at the source I&#39;m pretty confident that cctbx can load a<br>
crystalstructure from a .cif file (like those obtained from COD,<br>
<a href="http://www.crystallography.net/" target="_blank">http://www.crystallography.net/</a>). But so far I&#39;ve not been able to figure out<br>
how to do this. My experiments included:<br>
<br>
from iotbx import crystal_symmetry_from_any as sym_from_any<br>
from iotbx import file_reader<br>
<br>
file_name = &quot;./xtal_data/9008806.cif&quot;<br>
structure = file_reader.any_file(file_name) #gives an object, but not a structure<br>
# or<br>
structure = sym_from_any.extract_from(file_name) # returns none<br></blockquote><div><br></div><div>The file_reader module is a little misleading - it was written to be used in the Phenix GUI, which is specific to macromolecular crystallography, and thus assumes that any CIF file is specifying geometry restraints.  This may actually be unnecessary for what I&#39;m doing with it, so I&#39;m open to using a more content-neutral API for reading CIFs in iotbx.file_reader.  We should have a reader for actual structures in CIF format, because this is definitely used by the small-molecule parts of CCTBX, but I&#39;m not sure how to use it.  Hopefully one of the other developers can explain.</div>
<div><br></div><div>-Nat</div></div>