Mercurial > repos > recetox > retip_filter_rt

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit d989bc22c6af869b77be6a366935d4d7a57cf29d"
author recetox
date Wed, 14 Oct 2020 08:41:28 +0000
parents 9a1c51cd7899
children bd2eafd07e9e
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9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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1 <macros>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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2 <token name="@TOOL_VERSION@">0.5.4</token>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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3 <xml name="requirements">
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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4 <requirements>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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5 <container type="docker">recetox/retip:@TOOL_VERSION@-recetox2</container>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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6 </requirements>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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7 </xml>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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8 <xml name="citations">
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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9 <citations>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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10 <citation type="doi">https://doi.org/10.1021/acs.analchem.9b05765</citation>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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11 </citations>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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12 </xml>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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13 <token name="@HELP@"><![CDATA[
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ddcf42d5c99c "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit d989bc22c6af869b77be6a366935d4d7a57cf29d"
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14 **Retip** is an R package for predicting Retention Time (RT) for small molecules in a high pressure liquid
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9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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15 chromatography (HPLC) Mass Spectrometry analysis. Retention time calculation can be useful in identifying
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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16 unknowns and removing false positive annotations. It uses five different machine learning algorithms to built a
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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17 stable, accurate and fast RT prediction model:
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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19 - Random Forest: a decision tree algorithms
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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20 - BRNN: Bayesian Regularized Neural Network
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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21 - XGBoost: an extreme Gradient Boosting for tree algorithms
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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22 - lightGBM: a gradient boosting framework that uses tree based learning algorithms.
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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23 - Keras: a high-level neural networks API for Tensorflow
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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25 Retip also includes useful biochemical databases like: BMDB, ChEBI, DrugBank, ECMDB, FooDB, HMDB, KNApSAcK,
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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26 PlantCyc, SMPDB, T3DB, UNPD, YMDB and STOFF.
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9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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28 **Get started**
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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30 To use Retip, a user needs to prepare a compound retention time library. The input file
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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31 needs compound Name, InChiKey, SMILES code and experimental retention time information for each compound.
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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32 The input must be a CSV file. Retip will use this input file to build a the model and will predict
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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33 retention times for other biochemical databases or an input query list of compounds. It is suggested that
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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34 the file has at least 300 compounds to build a good retention time prediction model.
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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35 ]]>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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36 </token>
9a1c51cd7899 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
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37 </macros>