Mercurial > repos > tduigou > molecule_signature_enumerate
comparison 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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| -1:000000000000 | 0:3244fa368e7c |
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| 1 <tool id="molecule_signature_enumerate" name="Molecule Signature Enumerate" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" license="MIT"> | |
| 2 <description>Enumerate Molecules from a ECFP fingerprint</description> | |
| 3 <macros> | |
| 4 <import>macros.xml</import> | |
| 5 </macros> | |
| 6 <expand macro="requirements"/> | |
| 7 <command detect_errors="exit_code"><![CDATA[ | |
| 8 cp '$input_alphabet_npz' 'alphabet.npz' && | |
| 9 molsig enumerate | |
| 10 --smiles '$input_smiles_str' | |
| 11 --alphabet 'alphabet.npz' | |
| 12 --output '$output_enumerate_tsv' | |
| 13 ]]></command> | |
| 14 <inputs> | |
| 15 <param name="input_smiles_str" type="text" label="SMILES of the molecule" /> | |
| 16 <param name="input_alphabet_npz" type="data" format="npz" label="Alphabet file" /> | |
| 17 </inputs> | |
| 18 <outputs> | |
| 19 <data name="output_enumerate_tsv" format="tabular" label="${tool.name}" /> | |
| 20 </outputs> | |
| 21 <tests> | |
| 22 <test> | |
| 23 <param name="input_smiles_str" value="CCO" /> | |
| 24 <param name="input_alphabet_npz" value="alphabet.npz" /> | |
| 25 <output name="output_enumerate_tsv" value="enumerate.tsv" ftype="tabular" compare="diff" /> | |
| 26 </test> | |
| 27 </tests> | |
| 28 <help><![CDATA[ | |
| 29 Enumerate Molecules | |
| 30 =================== | |
| 31 Enumerate Molecules from a ECFP fingerprint | |
| 32 | |
| 33 Note: Alphabet is available at `10.5281/zenodo.14760991 <https://zenodo.org/records/14760992>`_. | |
| 34 ]]></help> | |
| 35 <expand macro="creator"/> | |
| 36 <expand macro="citation"/> | |
| 37 </tool> |