<div dir="ltr"><div><div><div><div><div><div><div><div><div>Dear Chimera dev team,<br></div><div><br></div>I am trying to use your MSMS wrapper to compute some SAS/SES values for a given set of atoms. As suggested in a previous post in this list, I've taken a look into Measure.measure.buried_area() and I think I've got it, but just wanted to make sure.<br>
<br></div>Here is my current procedure:<br><br>```<br></div><div><span style="font-family:courier new,monospace">import chimera, Measure, MoleculeSurface<br></span></div><span style="font-family:courier new,monospace">atoms = chimera.selection.currentAtoms()<br>
</span></div><span style="font-family:courier new,monospace">xyzr_data = Measure.measure.atom_xyzr(atoms)<br></span></div><span style="font-family:courier new,monospace">surfaces = MoleculeSurface.xyzr_surface_geometry(xyzr_data)<br>
<br></span></div><span style="font-family:courier new,monospace">for i, a in enumerate(atoms):<br></span></div><span style="font-family:courier new,monospace"> print "Atom: {0}, SAS: {1}, SES: {2}".format(<a href="http://a.name">a.name</a>, surfaces[3][i,0], surfaces[3][i,1])</span><br>
<br>```<br><br></div>Is this OK? I don't know how to handle all that output that MSMS is giving back! <br><br></div>Thanks in advance,<br>Jaime.<br></div>