Mercurial > repos > bgruening > featurestein

annotate featurestein.xml @ 0:0eb24d808e75 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 11:31:14 -0400
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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1 <tool id="featurestein" name="'FeatureStein' fragment overlay scoring" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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2 <description>feature overlay scoring</description>
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3 <macros>
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4 <import>macros.xml</import>
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5 <token name="@GALAXY_VERSION@">0</token>
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6 </macros>
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7 <expand macro="requirements" />
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8 <command detect_errors="exit_code">
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9 <![CDATA[
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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10 featurestein_generate -i '$fragments' -if sdf &&
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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11 featurestein_score -i '$ligands' -if sdf -f featurestein.p -o output -of sdf --no-gzip
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12 ]]>
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13 </command>
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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14 <inputs>
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15 <param name="fragments" format="sdf" type="data" label="Fragments to generate feature maps" help="In SDF format"/>
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16 <param name="ligands" format="sdf" type="data" label="Ligands to score" help="In SDF format"/>
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17 </inputs>
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18 <outputs>
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19 <data name="output" format="sdf" from_work_dir="output.sdf" label="The scored ligands"/>
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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20 </outputs>
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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21 <tests>
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22 <test>
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23 <param name="fragments" ftype='sdf' value="hits-17.sdf" />
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24 <param name="ligands" ftype='sdf' value="poses.sdf" />
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25 <output name="output" ftype="sdf">
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26 <assert_contents>
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27 <has_n_lines n="692" />
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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28 <has_text text="FeatureStein_Qual" />
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29 <has_text text="FeatureStein_Quant" />
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30 </assert_contents>
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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31 </output>
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32 </test>
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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33 </tests>
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34 <help>
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35 <![CDATA[
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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37 .. class:: infomark
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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39 **What this tool does**
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40
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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41 FeatureStein involves use of merged RDKit feature maps to score ligand poses in terms of how well the features overlap
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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42 with features from a set of ligands, typically fragment screening hits. The features are molecular features like
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43 hydrogen bond donors and acceptors or hydrophobic groups.
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44 See this Jupyter notebook for more information: https://github.com/tdudgeon/jupyter_mpro/blob/master/featurestein/FeatureStein.ipynb
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45 and this blog for more general info on RDKit feature maps:
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46 http://rdkit.blogspot.com/2017/11/using-feature-maps.html
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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48 This module generates the merged feature maps from a set of molecules (typically fragment screening hits) and then.
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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49 scores a set of ligands using those merged feature maps.
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50
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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51 The fields that are created are:
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53 - FeatureStein_Quant: the sum of the scores for each feature in the ligand
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54 - FeatureStein_Qual: the FeatureStein_Quant score divided by the number of features (number between 0 and 1)
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56 -----
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58 .. class:: infomark
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60 **Input**
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61
0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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62 - fragments: SD-file of fragments to generate feature maps and merge
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63 - ligands: SD-file of ligands to score
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64
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65 -----
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67 .. class:: infomark
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69 **Output**
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0eb24d808e75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
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71 SD-file of the ligands with the FeatureStein scores added.
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73 ]]>
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74 </help>
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75 <expand macro="citations" />
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76 </tool>