Mercurial > repos > tduigou > molecule_signature_enumerate

diff enumerate.xml @ 1:2ed696bb6a6b draft

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planemo upload for repository https://github.com/brsynth/molecule-signature commit 23ed4c204be0ab50a03cbde02f1e1e2b83531965
author tduigou
date Fri, 07 Feb 2025 12:16:19 +0000
parents 3244fa368e7c
children 35c07741031b
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--- a/enumerate.xml	Fri Feb 07 10:33:51 2025 +0000
+++ b/enumerate.xml	Fri Feb 07 12:16:19 2025 +0000
@@ -12,7 +12,12 @@
             --output '$output_enumerate_tsv'
     ]]></command>
     <inputs>
-        <param name="input_smiles_str" type="text" label="SMILES of the molecule" />
+        <param name="input_smiles_str" type="text" label="SMILES of the molecule">
+            <validator type="empty_field" message="You must provide the InChI string" />
+            <validator type="length" max="999" message="Length of SMILES is comprised between [1-999]" />
+            <validator type="regex" negate="true" message="Wildcards are not allowed">^(?:\*)$</validator>
+            <sanitizer sanitize="false" />
+        </param>
         <param name="input_alphabet_npz" type="data" format="npz" label="Alphabet file" />
     </inputs>
     <outputs>
@@ -20,7 +25,7 @@
     </outputs>
     <tests>
         <test>
-            <param name="input_smiles_str" value="CCO" />
+            <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>