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mention and link to umap-learn
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elainecmeng committed Nov 6, 2024
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13 changes: 8 additions & 5 deletions docs/user/commands/similarstructures.html
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Expand Up @@ -360,7 +360,7 @@ <h3>Similar Structures Analysis</h3>
<b>similarstructures traces</b>
[&nbsp;<a href="#fromSet"><b>fromSet</b></a>&nbsp;&nbsp;<i>set-name</i>&nbsp;]
[&nbsp;<b>ofStructures</b></a>&nbsp;&nbsp;<i>hit-ID(s)</i>&nbsp;]
[&nbsp;<b>alignWith</b></a>&nbsp;&nbsp;<a href="atomspec.html#hierarchy"><i>residue-spec</i></a>&nbsp;]
[&nbsp;<b>alignWith</b></a>&nbsp;&nbsp;<a href="atomspec.html"><i>residue-spec</i></a>&nbsp;]
[&nbsp;<b>alignmentCutoffDistance</b></a>&nbsp;&nbsp;<i>adist</i>&nbsp;]
[&nbsp;<b>show</b>&nbsp;&nbsp;all&nbsp;|&nbsp;<b>close</b>&nbsp;]
[&nbsp;<b>breakSegmentDistance</b></a>&nbsp;&nbsp;<i>bdist</i>&nbsp;]
Expand Down Expand Up @@ -433,10 +433,10 @@ <h3>Similar Structures Analysis</h3>
<a href="#top" class="nounder">&bull;</a>
<a name="cluster"></a>
<b>similarstructures cluster</b>
&nbsp;<a href="atomspec.html#hierarchy"><i>reference-residues</i></a>&nbsp;
&nbsp;<a href="atomspec.html"><i>reference-residues</i></a>&nbsp;
[&nbsp;<a href="#fromSet"><b>fromSet</b></a>&nbsp;&nbsp;<i>set-name</i>&nbsp;]
[&nbsp;<b>ofStructures</b></a>&nbsp;&nbsp;<i>hit-ID(s)</i>&nbsp;]
[&nbsp;<b>alignWith</b></a>&nbsp;&nbsp;<a href="atomspec.html#hierarchy"><i>residue-spec</i></a>&nbsp;]
[&nbsp;<b>alignWith</b></a>&nbsp;&nbsp;<a href="atomspec.html"><i>residue-spec</i></a>&nbsp;]
[&nbsp;<b>alignmentCutoffDistance</b></a>&nbsp;&nbsp;<i>adist</i>&nbsp;]
[&nbsp;<b>clusterCount</b>&nbsp;&nbsp;<i>N</i>&nbsp;|&nbsp;<b>clusterDistance</b>&nbsp;&nbsp;<i>cdist</i>&nbsp;]
[&nbsp;<b>colorBySpecies</b>&nbsp;&nbsp;true&nbsp;|&nbsp;<b>false</b>&nbsp;]
Expand All @@ -461,14 +461,17 @@ <h3>Similar Structures Analysis</h3>
The <b>alignWith</b> option can be used to specify a subset of
the query residues to use for superposition, instead of all paired positions.
<li>After fitting, the x,y,z coordinates of the hit &alpha;-carbons paired with
the query <a href="atomspec.html#hierarchy"><i>reference-residues</i></a>
the query <a href="atomspec.html"><i>reference-residues</i></a>
are concatenated into a vector. Any hits without a residue aligned to one
or more of the reference residues will be omitted from the plot, so it is
best to choose a small set (&lt;30) of query residues with highly populated
columns in the sequence alignment of hits to the query.
<li>The vector is projected to a point in two dimensions with UMAP
(<a href="https://umap-learn.readthedocs.io/en/latest/"
target="_blank">Uniform Manifold Approximation and Projection</a>)
target="_blank">Uniform Manifold Approximation and Projection</a>).
When <b>similarstructures cluster</b> is first run, it may take a minute
to install the large UMAP Python package
<a href="https://pypi.org/project/umap-learn/" target="_blank">umap-learn</a>.
<li>The points (circles) in the plot may be clustered and colored
according to the additional parameters described below.
</ol>
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