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1 This package is a Galaxy workflow for merging of chemical libraries using the chemicaltoolbox.
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2
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3 To learn more about the chemicaltoolbox and all the integrated tools,
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4 please have a look at https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox.
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5
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6
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7 What it does
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8 ============
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9
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10 Given one library, it extends all molecules by similar molecules of an other library and thus fill gaps in an automatic manner.
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11
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12
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13 Citation
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14 ========
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15
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16 If you use this workflow directly, or a derivative of it, or the associated
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17 chemicaltoolbox wrappers for Galaxy, in work leading to a scientific publication,
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18 please cite:
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19
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20 Grüning, B. et al. (2014)
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21 ChemicalToolBoX, a new Galaxy for cheminformatics (Submitted).
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22
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23
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24 Availability
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25 ============
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26
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27 This workflow is available on the main Galaxy Tool Shed:
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28
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29 http://toolshed.g2.bx.psu.edu/view/bgruening/chemicaltoolbox_merging_chemical_databases_workflow
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30
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31 Development is being done on github:
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32
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33 https://github.com/bgruening/galaxytools/workflows/chemicaltoolbox
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34
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35
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36 Dependencies
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37 ============
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38
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39 These dependencies should be resolved automatically via the Galaxy Tool Shed:
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40
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41 * http://toolshed.g2.bx.psu.edu/view/bgruening/chemicaltoolbox
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42
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