| Previous changeset 16:fee8a773766b (2013-05-27) Next changeset 18:a396884f933a (2013-07-19) |
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Commit message:
ChemicalToolBoX update. |
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modified:
confab.xml tool_dependencies.xml |
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| diff -r fee8a773766b -r 6eb2a0358b9c confab.xml --- a/confab.xml Mon May 27 16:59:38 2013 +0200 +++ b/confab.xml Sat Jun 01 20:03:28 2013 +0200 |
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| @@ -1,4 +1,4 @@ -<tool id="confab" name="Conformer calculation" version="0.1"> +<tool id="ctb_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> @@ -15,11 +15,11 @@ $outfile 2>&1 </command> <inputs> - <param name="infile" type="data" format="sdf,mol2" label="Dataset" help="Dataset missing? See TIP below"/> + <param name="infile" type="data" format="sdf,mol2" label="Input molecule with 3D coordinates" help="Dataset missing? See TIP below"/> <param name='RMSD' type='float' value='0.5' label='RMSD cutoff (in Angstrom)' /> <param name='energy' type='float' value='50.0' label='Energy cutoff (in kcal/mol)' /> - <param name='conformers' type='integer' value='100000' label='Max number of conformers to test' /> - <param name='first_conformer' type='boolean' label='Include the input conformation as the first conformer' truevalue='-a' falsevalue='' /> + <param name='conformers' type='integer' value='100' label='Max number of conformers to test' /> + <param name='first_conformer' type='boolean' truevalue='-a' falsevalue='' label='Include the input conformation as the first conformer' /> </inputs> <outputs> <data format="sdf" name="outfile" label="${tool.name} on ${on_string}"/> |
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| diff -r fee8a773766b -r 6eb2a0358b9c tool_dependencies.xml --- a/tool_dependencies.xml Mon May 27 16:59:38 2013 +0200 +++ b/tool_dependencies.xml Sat Jun 01 20:03:28 2013 +0200 |
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| @@ -21,6 +21,7 @@ <action type="set_environment"> <environment_variable action="prepend_to" name="PATH">$INSTALL_DIR/bin</environment_variable> <environment_variable action="set_to" name="BABEL_DATADIR">$INSTALL_DIR/share/openbabel</environment_variable> + <environment_variable action="set_to" name="BABEL_LIBDIR">$INSTALL_DIR/lib/openbabel/2.2.99</environment_variable> </action> </actions> </install> |