Mercurial > repos > bgruening > molecule2gspan
changeset 2:ec22d245d224 draft default tip
Uploaded
| author | bgruening |
|---|---|
| date | Thu, 17 Apr 2014 08:46:52 -0400 |
| parents | 5f97004c7f57 |
| children | |
| files | mol2gspan.xml readme.rst repository_dependencies.xml tool_dependencies.xml |
| diffstat | 4 files changed, 10 insertions(+), 6 deletions(-) [+] |
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--- a/mol2gspan.xml Tue Apr 15 12:44:17 2014 -0400 +++ b/mol2gspan.xml Thu Apr 17 08:46:52 2014 -0400 @@ -3,8 +3,15 @@ <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10" shared_inputs="" merge_outputs="outfile"></parallelism> <requirements> <requirement type="package" version="2.3.2">openbabel</requirement> - <requirement type="set_environment">MOL2GSPAN_SCRIPT_PATH</requirement> </requirements> + <xml name="stdio"> + <stdio> + <exit_code range="1:" /> + <exit_code range=":-1" /> + <regex match="Error" /> + <regex match="Exception" /> + </stdio> + </xml> <command interpreter="python"> mol2gspan.py --infile $infile
--- a/readme.rst Tue Apr 15 12:44:17 2014 -0400 +++ b/readme.rst Thu Apr 17 08:46:52 2014 -0400 @@ -22,6 +22,7 @@ ======= - v0.1: Initial public release +- v0.2: Using a more flexible converions approach that do not need to interconvert it to SDF =============
--- a/repository_dependencies.xml Tue Apr 15 12:44:17 2014 -0400 +++ b/repository_dependencies.xml Thu Apr 17 08:46:52 2014 -0400 @@ -1,5 +1,4 @@ <?xml version="1.0"?> -<repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format) and the EDeN datatypes."> +<repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format)."> <repository changeset_revision="8714f927a6ee" name="molecule_datatypes" owner="iuc" toolshed="http://testtoolshed.g2.bx.psu.edu" /> - <repository changeset_revision="9262f801d739" name="eden_toolbox" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu" /> </repositories>
--- a/tool_dependencies.xml Tue Apr 15 12:44:17 2014 -0400 +++ b/tool_dependencies.xml Thu Apr 17 08:46:52 2014 -0400 @@ -3,7 +3,4 @@ <package name="openbabel" version="2.3.2"> <repository changeset_revision="8426be5149ce" name="package_openbabel_2_3" owner="iuc" toolshed="http://testtoolshed.g2.bx.psu.edu" /> </package> - <set_environment version="1.0"> - <environment_variable action="set_to" name="MOL2GSPAN_SCRIPT_PATH">$REPOSITORY_INSTALL_DIR</environment_variable> - </set_environment> </tool_dependency>