Mercurial > repos > iuc > molecule_datatypes
diff sdf_to_smi_converter.xml @ 0:85eca06eefc6 draft default tip
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author | bgruening |
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date | Thu, 15 Aug 2013 03:19:26 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/sdf_to_smi_converter.xml Thu Aug 15 03:19:26 2013 -0400 @@ -0,0 +1,21 @@ +<tool id="CONVERTER_sdf_to_smiles" name="SDF to SMILES" version="1.0.1"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command > + obabel -isdf "${input}" + -ocan + -O "${output}" -e + 2>&1 + </command> + <inputs> + <param name="input" type="data" format="sdf" label="Molecules in SDF-format"/> + </inputs> + <outputs> + <data name="output" format="smi"/> + </outputs> + <help> + </help> +</tool>