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author bgruening
date Wed, 29 Oct 2014 06:18:31 -0400
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files chemicaltoolbox_library_hole_filling_workflow.ga readme.rst repository_dependencies.xml
diffstat 3 files changed, 503 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/chemicaltoolbox_library_hole_filling_workflow.ga	Wed Oct 29 06:18:31 2014 -0400
@@ -0,0 +1,457 @@
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\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/readme.rst	Wed Oct 29 06:18:31 2014 -0400
@@ -0,0 +1,42 @@
+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
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/repository_dependencies.xml	Wed Oct 29 06:18:31 2014 -0400
@@ -0,0 +1,4 @@
+<?xml version="1.0"?>
+<repositories description="This requires the unique and sed wrapper, as well as the chemicaltoolbox suite.">
+    <repository changeset_revision="c799c6211cbd" name="chemicaltoolbox" owner="bgruening" toolshed="https://toolshed.g2.bx.psu.edu" />
+</repositories>