# HG changeset patch
# User tduigou
# Date 1738924431 0
# Node ID 3244fa368e7c1fc73b385b3a2f0a81195d78a6f0

planemo upload for repository https://github.com/brsynth/molecule-signature commit b09df1450c87c2254b7a3ffddc3ed16208a3ab50

diff -r 000000000000 -r 3244fa368e7c enumerate.xml
--- /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>
diff -r 000000000000 -r 3244fa368e7c macros.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Fri Feb 07 10:33:51 2025 +0000
@@ -0,0 +1,26 @@
+<macros>
+    <token name="@TOOL_VERSION@">2.1.0</token>
+    <token name="@VERSION_SUFFIX@">0</token>
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="@TOOL_VERSION@">molecule-signature</requirement>
+            <yield/>
+        </requirements>
+    </xml>
+    <xml name="citation">
+        <citations>
+            <citation type="bibtex">
+                @unpublished{MoleculeSignature,
+                    author = {Philippe Meyer, Thomas Duigou, Guillaume Gricourt, Jean-Loup Faulon},
+                    title = {{MoleculeSignature}},
+                    url = {https://github.com/brsynth/molecule-signature},
+                }
+            </citation>
+        </citations>
+    </xml>
+    <xml name="creator">
+        <creator>
+            <organization name="BioRetroSynth" url="https://github.com/brsynth"/>
+        </creator>
+    </xml>
+</macros>
diff -r 000000000000 -r 3244fa368e7c test-data/alphabet.npz
Binary file test-data/alphabet.npz has changed
diff -r 000000000000 -r 3244fa368e7c test-data/enumerate.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/enumerate.tsv	Fri Feb 07 10:33:51 2025 +0000
@@ -0,0 +1,1 @@
+SMILES
diff -r 000000000000 -r 3244fa368e7c test-data/signature.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/signature.tsv	Fri Feb 07 10:33:51 2025 +0000
@@ -0,0 +1,2 @@
+SMILES	signature
+CCO	80-1410 ## [C;H3;h3;D1;X4]-[C;H2;h2;D2;X4:1]-[O;H1;h1;D1;X2] .. 807-222 ## [C;H3;h3;D1;X4]-[C;H2;h2;D2;X4]-[O;H1;h1;D1;X2:1] .. 1057-294 ## [O;H1;h1;D1;X2]-[C;H2;h2;D2;X4]-[C;H3;h3;D1;X4:1]