<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 '$output_enumerate_tsv'
    ]]></command>
    <inputs>
        <param name="input_smiles_str" type="text" label="SMILES of the molecule">
            <validator type="empty_field" message="You must provide the SMILES string" />
            <validator type="regex" message="Wildcards are not allowed">^[^*?]*$</validator>
            <sanitizer sanitize="false" />
        </param>
        <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="C=C1CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CO" />
            <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>