Constava

tools/constava/.shed.yml

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+owner: iuc
+name: constava
+description: "Calculate 'conformational states probabilities' and 'conformational state variability' from a protein structure ensemble"
+type: unrestricted
+categories:
+  - Statistics
+  - Proteomics
+long_description: |
+  Constava analyzes conformational ensembles calculating conformational state propensities and conformational state variability.
+  The conformational state propensities indicate the likelihood of a residue residing in a given conformational state,
+  while the conformational state variability is a measure of the residues ability to transition between conformational states.
+
+  Each conformational state is a statistical model of based on the backbone dihedrals (phi, psi).
+  The default models were derived from an analysis of NMR ensembles and chemical shifts.
+  To analyze a conformational ensemble, the phi- and psi-angles for each conformational state in the ensemble need to be provided.
+
+  As input data Constava needs the backbone dihedral angles extracted from the conformational ensemble.
+  These dihedrals can be obtained using GROMACS' gmx chi module (set `--input-format=xvg`) or using the Constava dihedrals submodule,
+  which supports a wide range of MD and structure formats.
+remote_repository_url: https://github.com/galaxyproject/tools-iuc/tree/main/tools/constava
+homepage_url: https://github.com/bio2byte/constava
+auto_tool_repositories:
+  name_template: "{{ tool_id }}"
+  description_template: "Wrapper for {{ tool_name }}"

tools/constava/macros.xml

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+<macros>
+    <token name="@TOOL_VERSION@">1.1.0</token>
+    <token name="@VERSION_SUFFIX@">0</token>
+    <token name="@PROFILE@">24.2</token>
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="@TOOL_VERSION@">constava</requirement>
+            <yield />
+        </requirements>
+    </xml>
+</macros>