Mercurial > repos > bgruening > confab
changeset 4:6c8f72ee4a51
Uploaded
| author | bgruening |
|---|---|
| date | Sat, 11 May 2013 17:13:50 -0400 |
| parents | 09acaeb233d1 |
| children | aac0c82ac354 |
| files | confab.xml repository_dependencies.xml |
| diffstat | 2 files changed, 3 insertions(+), 2 deletions(-) [+] |
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--- 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>&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' />
--- 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>