comparison ob_remIons.xml @ 7:04da8dc033e1 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e

6:abceed0106cd

<tool id="openbabel_remIons" name="Remove counterions and fragments" version="@VERSION@.0">
    <description></description>
    <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="50000" shared_inputs="" merge_outputs="outfile"></parallelism-->
    <macros>
        <import>macros.xml</import>
    </macros>
    <expand macro="requirements"/>

.. class:: infomark

**What this tool does**

Parses a multiple molecules file and deletes any present counterions or fragments.

-----

.. class:: warningmark

**Hint**

| Only the **largest fragment** on every molecule is extracted.
|
| Only molecules with more than 5 heavy atoms are parsed.


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7:04da8dc033e1

<tool id="openbabel_remIons" name="Remove counterions and fragments" version="@VERSION@.0">
    <description>from a library of compounds</description>
    <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="50000" shared_inputs="" merge_outputs="outfile"></parallelism-->
    <macros>
        <import>macros.xml</import>
    </macros>
    <expand macro="requirements"/>

.. class:: infomark

**What this tool does**

Parses a multiple molecules file and deletes any counterions or fragments present.

-----

.. class:: warningmark

**Hint**

| For each molecule, all fragments except for the largest are deleted.
|
| Only molecules with more than 5 heavy atoms are parsed.


]]>