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<p>Dear ChimeraX Team,</p>
<p>when I try to load structure outputs of docking runs in .mol2
format into ChimeraX, it fails to load them, while the same can be
imported by Chimera successfully. After a bit of playing around I
found that the following section is relevant and fails in this
format:<br>
</p>
<p><tt>@<TRIPOS>MOLECULE</tt><tt><br>
</tt><tt>MYCOOLMOLECULE</tt><tt><br>
</tt><tt> 57 62 1</tt><tt><br>
</tt><tt>SMALL</tt><tt><br>
</tt><tt>USER_CHARGES</tt><br>
</p>
<p>The problem seems to be that ChimeraX requires explicit
definitions of <i>#features</i> and<i> #sets</i> in the third
line (apart from <i>#atoms #bonds #substructures</i>), while they
are typically omitted in most programs. So the following lines
could be imported:<br>
</p>
<p><tt>@<TRIPOS>MOLECULE</tt><tt><br>
</tt><tt>
MYCOOLMOLECULE</tt><tt><br>
</tt><tt>
57 62 1 0 0</tt><tt><br>
</tt><tt>
SMALL</tt><tt><br>
</tt><tt>
USER_CHARGES</tt></p>
<p>Can this case be addressed in a future version of ChimeraX?<br>
</p>
<p>Thank you in advance,</p>
<p>Marco<br>
</p>
<pre class="moz-signature" cols="72">--
Marco J. Müller
PhD student
Technische Universität Braunschweig
Institute of Medicinal and Pharmaceutical Chemistry
<a class="moz-txt-link-freetext" href="https://www.tu-bs.de/pharmchem">https://www.tu-bs.de/pharmchem</a>
Beethovenstr. 55 | 38106 Braunschweig | Germany
</pre>
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