Mercurial > repos > bgruening > chemicaltoolbox_library_hole_filling_workflow
comparison readme.rst @ 0:c326f1405473 draft default tip
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| author | bgruening |
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| date | Wed, 29 Oct 2014 06:18:31 -0400 |
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| 1 This package is a Galaxy workflow for merging of chemical libraries using the chemicaltoolbox. | |
| 2 | |
| 3 To learn more about the chemicaltoolbox and all the integrated tools, | |
| 4 please have a look at https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox. | |
| 5 | |
| 6 | |
| 7 What it does | |
| 8 ============ | |
| 9 | |
| 10 Given one library, it extends all molecules by similar molecules of an other library and thus fill gaps in an automatic manner. | |
| 11 | |
| 12 | |
| 13 Citation | |
| 14 ======== | |
| 15 | |
| 16 If you use this workflow directly, or a derivative of it, or the associated | |
| 17 chemicaltoolbox wrappers for Galaxy, in work leading to a scientific publication, | |
| 18 please cite: | |
| 19 | |
| 20 Grüning, B. et al. (2014) | |
| 21 ChemicalToolBoX, a new Galaxy for cheminformatics (Submitted). | |
| 22 | |
| 23 | |
| 24 Availability | |
| 25 ============ | |
| 26 | |
| 27 This workflow is available on the main Galaxy Tool Shed: | |
| 28 | |
| 29 http://toolshed.g2.bx.psu.edu/view/bgruening/chemicaltoolbox_merging_chemical_databases_workflow | |
| 30 | |
| 31 Development is being done on github: | |
| 32 | |
| 33 https://github.com/bgruening/galaxytools/workflows/chemicaltoolbox | |
| 34 | |
| 35 | |
| 36 Dependencies | |
| 37 ============ | |
| 38 | |
| 39 These dependencies should be resolved automatically via the Galaxy Tool Shed: | |
| 40 | |
| 41 * http://toolshed.g2.bx.psu.edu/view/bgruening/chemicaltoolbox | |
| 42 |