Mercurial > repos > bgruening > chemicaltoolbox_merging_chemical_databases_workflow
changeset 0:e1bc8415f875 draft
Uploaded
| author | bgruening |
|---|---|
| date | Mon, 26 Aug 2013 07:37:31 -0400 |
| parents | |
| children | 11cda6ec58b0 |
| files | chemicaltoolbox_merging_chemical_databases_workflow.ga readme.rst repository_dependencies.xml |
| diffstat | 3 files changed, 1240 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemicaltoolbox_merging_chemical_databases_workflow.ga Mon Aug 26 07:37:31 2013 -0400 @@ -0,0 +1,1190 @@ +{ + "a_galaxy_workflow": "true", + "annotation": "Runs the chemicaltoolbox to merge chemical libraries.<br />\n<br />\nThis workflow is <a href=\"https://github.com/bgruening/galaxytools/tree/master/workflows/chemicaltoolbox\" target=\"_blank\">available on the Galaxy Tool Shed</a> with a README file giving more information, and full citation details (Gruening et al. 2013).", + "format-version": "0.1", + "name": "Preparation of a large compound library by merging of chemical databases.", + "steps": { + "0": { + "annotation": "", + "id": 0, + "input_connections": {}, + "inputs": [], + "name": "Online data", + "outputs": [ + { + "name": "output", + "type": "txt" + } + ], + "position": { + "left": 291, + "top": 391 + }, + "post_job_actions": { + "ChangeDatatypeActionoutput": { + "action_arguments": { + "newtype": "sdf" + }, + 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/readme.rst Mon Aug 26 07:37:31 2013 -0400 @@ -0,0 +1,44 @@ +This package is a Galaxy workflow for merging of chemical libraries using the chemicaltoolbox. + +To learn more about the chemicaltoolbox and all the integrated tools, +please have a look at https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox. + + +Sample Data +=========== + +The workflow will fetch the sample data from online resources, like PubChem, DrugBank. + + +Citation +======== + +If you use this workflow directly, or a derivative of it, or the associated +chemicaltoolbox wrappers for Galaxy, in work leading to a scientific publication, +please cite: + +Grüning, B. et al. (2013) +ChemicalToolBoX, a new Galaxy for cheminformatics (Submitted). + + +Availability +============ + +This workflow is available on the main Galaxy Tool Shed: + + http://toolshed.g2.bx.psu.edu/view/bgruening/chemicaltoolbox_merging_chemical_databases_workflow + +Development is being done on github: + +https://github.com/bgruening/galaxytools/workflows/chemicaltoolbox + + +Dependencies +============ + +These dependencies should be resolved automatically via the Galaxy Tool Shed: + +* http://toolshed.g2.bx.psu.edu/view/bgruening/unique +* http://toolshed.g2.bx.psu.edu/view/bjoern-gruening/sed_wrapper +* http://toolshed.g2.bx.psu.edu/view/bgruening/chemicaltoolbox +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/repository_dependencies.xml Mon Aug 26 07:37:31 2013 -0400 @@ -0,0 +1,6 @@ +<?xml version="1.0"?> +<repositories description="This requires the unique and sed wrapper, as well as the chemicaltoolbox suite."> + <repository changeset_revision="30ae0e5218b4" name="chemicaltoolbox" owner="bgruening" toolshed="http://toolshed.g2.bx.psu.edu" /> + <repository changeset_revision="4382d742830f" name="unique" owner="bgruening" toolshed="http://toolshed.g2.bx.psu.edu" /> + <repository changeset_revision="e850a63e5aed" name="sed_wrapper" owner="bjoern-gruening" toolshed="http://toolshed.g2.bx.psu.edu" /> +</repositories>