Mercurial > repos > bgruening > confab

changeset 17:6eb2a0358b9c

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ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Sat, 01 Jun 2013 20:03:28 +0200
parents fee8a773766b
children a396884f933a
files confab.xml tool_dependencies.xml
diffstat 2 files changed, 5 insertions(+), 4 deletions(-) [+]
line wrap: on
line diff
--- a/confab.xml	Mon May 27 16:59:38 2013 +0200
+++ b/confab.xml	Sat Jun 01 20:03:28 2013 +0200
@@ -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 @@
         $outfile 2>&#38;1
     </command>
     <inputs>
-        <param name="infile" type="data" format="sdf,mol2" label="Dataset" help="Dataset missing? See TIP below"/>
+        <param name="infile" type="data" format="sdf,mol2" label="Input molecule with 3D coordinates" help="Dataset missing? See TIP below"/>
         <param name='RMSD' type='float' value='0.5' label='RMSD cutoff (in Angstrom)' />
         <param name='energy' type='float' value='50.0' label='Energy cutoff (in kcal/mol)' />
-        <param name='conformers' type='integer' value='100000' label='Max number of conformers to test' />
-        <param name='first_conformer' type='boolean' label='Include the input conformation as the first conformer' truevalue='-a' falsevalue='' />
+        <param name='conformers' type='integer' value='100' label='Max number of conformers to test' />
+        <param name='first_conformer' type='boolean' truevalue='-a' falsevalue='' label='Include the input conformation as the first conformer' />
     </inputs>
     <outputs>
         <data format="sdf" name="outfile" label="${tool.name} on ${on_string}"/>
--- a/tool_dependencies.xml	Mon May 27 16:59:38 2013 +0200
+++ b/tool_dependencies.xml	Sat Jun 01 20:03:28 2013 +0200
@@ -21,6 +21,7 @@
                 <action type="set_environment">
                     <environment_variable action="prepend_to" name="PATH">$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>