Repository 'confab'
hg clone https://testtoolshed.g2.bx.psu.edu/repos/bgruening/confab

Changeset 4:6c8f72ee4a51 (2013-05-11)
Previous changeset 3:09acaeb233d1 (2013-04-26) Next changeset 5:aac0c82ac354 (2013-05-14)
Commit message:
Uploaded
modified:
confab.xml
repository_dependencies.xml
confab.xml
diff -r 09acaeb233d1 -r 6c8f72ee4a51 confab.xml
confab.xml
--- a/confab.xml Fri Apr 26 11:09:51 2013 -0400
+++ b/confab.xml Sat May 11 17:13:50 2013 -0400
@@ -1,5 +1,6 @@
 <tool id="confab" name="Conformer calculation" version="0.1">
     <description>for molecules (confab)</description>
+    <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="100" shared_inputs="" merge_outputs="outfile"></parallelism>
     <requirements>
         <requirement type="package" version="1.0.1">confab</requirement>
     </requirements>
@@ -14,7 +15,7 @@
         $outfile 2>&#38;1
     </command>
     <inputs>
-        <param name="infile" type="data" format="sdf,pdb,mol2" label="Dataset" help="Dataset missing? See TIP below"/>
+        <param name="infile" type="data" format="sdf,mol2" label="Dataset" help="Dataset missing? See TIP below"/>
         <param name='RMSD' type='float' value='0.5' label='RMSD cutoff (in Angstrom)' />
         <param name='energy' type='float' value='50.0' label='Energy cutoff (in kcal/mol)' />
         <param name='conformers' type='integer' value='100000' label='Max number of conformers to test' />
repository_dependencies.xml
diff -r 09acaeb233d1 -r 6c8f72ee4a51 repository_dependencies.xml
repository_dependencies.xml
--- a/repository_dependencies.xml Fri Apr 26 11:09:51 2013 -0400
+++ b/repository_dependencies.xml Sat May 11 17:13:50 2013 -0400
@@ -1,4 +1,4 @@
 <?xml version="1.0"?>
 <repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format).">
-    <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="molecule_datatypes" owner="bgruening" changeset_revision="e533de975501" />
+    <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="molecule_datatypes" owner="bgruening" changeset_revision="1a070566e9c6" />
 </repositories>