Mercurial > repos > bgruening > chemicaltoolbox_library_hole_filling_workflow

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author bgruening
date Wed, 29 Oct 2014 06:18:31 -0400
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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.


What it does
============

Given one library, it extends all molecules by similar molecules of an other library and thus fill gaps in an automatic manner.


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. (2014)
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/chemicaltoolbox