Mercurial > repos > tduigou > molecule_signature_enumerate
diff enumerate.xml @ 0:3244fa368e7c draft
planemo upload for repository https://github.com/brsynth/molecule-signature commit b09df1450c87c2254b7a3ffddc3ed16208a3ab50
| author | tduigou |
|---|---|
| date | Fri, 07 Feb 2025 10:33:51 +0000 |
| parents | |
| children | 2ed696bb6a6b |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/enumerate.xml Fri Feb 07 10:33:51 2025 +0000 @@ -0,0 +1,37 @@ +<tool id="molecule_signature_enumerate" name="Molecule Signature Enumerate" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" license="MIT"> + <description>Enumerate Molecules from a ECFP fingerprint</description> + <macros> + <import>macros.xml</import> + </macros> + <expand macro="requirements"/> + <command detect_errors="exit_code"><![CDATA[ + cp '$input_alphabet_npz' 'alphabet.npz' && + molsig enumerate + --smiles '$input_smiles_str' + --alphabet 'alphabet.npz' + --output '$output_enumerate_tsv' + ]]></command> + <inputs> + <param name="input_smiles_str" type="text" label="SMILES of the molecule" /> + <param name="input_alphabet_npz" type="data" format="npz" label="Alphabet file" /> + </inputs> + <outputs> + <data name="output_enumerate_tsv" format="tabular" label="${tool.name}" /> + </outputs> + <tests> + <test> + <param name="input_smiles_str" value="CCO" /> + <param name="input_alphabet_npz" value="alphabet.npz" /> + <output name="output_enumerate_tsv" value="enumerate.tsv" ftype="tabular" compare="diff" /> + </test> + </tests> + <help><![CDATA[ +Enumerate Molecules +=================== +Enumerate Molecules from a ECFP fingerprint + +Note: Alphabet is available at `10.5281/zenodo.14760991 <https://zenodo.org/records/14760992>`_. +]]></help> + <expand macro="creator"/> + <expand macro="citation"/> +</tool>