comparison rpthermo.xml @ 2:310645d4c5e6 draft

planemo upload commit 3bc34bfc82850daa2229724c396dcd9454039273-dirty

1:21a900eee812

<tool id="rpthermo" name="Thermo" version="@TOOL_VERSION@" profile="19.09">
    <description>Calculate the formation energy of chemical species and the Gibbs free energy of their reactions and pathways in an SBML</description>
    <macros>
        <token name="@TOOL_VERSION@">5.12.1</token>
    </macros>
    <requirements>
        <requirement type="package" version="@TOOL_VERSION@">rptools</requirement>
    </requirements>
    <stdio>

        --pH '$adv.ph'
        --ionic_strength '$adv.ionic_strength'
        --pMg '$adv.pMg'
    ]]></command>
    <inputs>
        <param name="input" type="data" format="xml" label="Input File" />
        <section name="adv" title="Advanced Options" expanded="false">
            <param name="ph" type="float" value="7.5" min="0" max="14" label="Compartment pH of the pathway" />
            <param name="ionic_strength" type="float" value="0.25" min="0" max="500" label="Compartment ionic strength of the pathway" />
            <param name="pMg" type="float" value="3.0" label="Compartment pMg of the pathway" />
        </section>
    </inputs>
    <outputs>
        <data name="pathway_with_thermo" format="xml" label="${tool.name} - ${input.name}" />
    </outputs>

    <help><![CDATA[
Thermodynamics
===============
Calculate the formation energy of chemical species either using an internal database or estimate it by decomposing them using the `component contribution <https://gitlab.com/elad.noor/component-contribution>`_ method. Thereafter this tool predicts the Gibbs free energy of reactions and of the whole heterologous pathway by combining the formation energy of each individual compound.

.. image:: https://raw.githubusercontent.com/Galaxy-SynBioCAD/rpThermo/standalone/galaxy/img/rpThermo.png 
	:width: 80 %
	:align: center

Above is an illustration of the Gibbs free energy calculation using the component contribution package. The color-coded arrows from red (best) to blue (worst) show the best and worst-performing reactions.

Required:

* **input**\ : (string) Path to the input file
* **output**\ : (string) Path to the output file 

Advanced Options:

* **--ph**\ :(float) Compartment PH of the pathway
* **--ionic_strength**\ :(float) Compartment ionic strength of the pathway
* **--pMg**\ :(float) Compartment pMg of the pathway

Project Links
---------------------

* `GitHub <https://github.com/brsynth/rptools/tree/master/rptools/rpthermo>`_

Version
----------

v5.12.1

Authors
-------

* **Melchior du Lac** 

Acknowledgments
---------------

* Thomas Duigou

    ]]></help>
    <citations>
        <citation type="doi">10.1371/journal.pcbi.1003098</citation>
    </citations>
</tool>

2:310645d4c5e6

<tool id="rpthermo" name="Thermo" version="@TOOL_VERSION@" profile="21.09">
    <description>Calculate the formation energy of chemical species and the Gibbs free energy of their reactions and pathways in an SBML</description>
    <macros>
        <token name="@TOOL_VERSION@">6.0.1</token>
    </macros>
    <requirements>
        <requirement type="package" version="@TOOL_VERSION@">rptools</requirement>
    </requirements>
    <stdio>

        --pH '$adv.ph'
        --ionic_strength '$adv.ionic_strength'
        --pMg '$adv.pMg'
    ]]></command>
    <inputs>
        <param name="input" type="data" format="sbml" label="SBML Input File" help="Pathways in SBML format" />
        <section name="adv" title="Advanced Options" expanded="false">
            <param name="ph" type="float" value="7.5" min="0" max="14" label="Compartment pH of the pathway" />
            <param name="ionic_strength" type="float" value="0.25" min="0" max="500" label="Compartment ionic strength of the pathway" />
            <param name="pMg" type="float" value="3.0" label="Compartment pMg (Magnesium vapor pressure) of the pathway" />
        </section>
    </inputs>
    <outputs>
        <data name="pathway_with_thermo" format="xml" label="${tool.name} - ${input.name}" />
    </outputs>

    <help><![CDATA[
Thermodynamics
===============
Calculate the formation energy of chemical species either using an internal database or estimate it by decomposing them using the `component contribution <https://gitlab.com/elad.noor/component-contribution>`_ method. Thereafter this tool predicts the Gibbs free energy of reactions and of the whole heterologous pathway by combining the formation energy of each individual compound.

The goal of the thermodynamic analysis is to estimate the feasibility of the predicted pathways toward target production, in physiological conditions (PH, ionic strength). 

.. image:: https://raw.githubusercontent.com/Galaxy-SynBioCAD/rpThermo/standalone/galaxy/img/rpThermo.png 
	:width: 80 %
	:align: center

Above is an illustration of the Gibbs free energy calculation using the component contribution package. The color-coded arrows from red (best) to blue (worst) show the best and worst-performing reactions.

Required:

Inputs
------

* **SBML Input File**\ : Pathways in SBML format

Advanced Options:

* **PH**\ :(float) Compartment PH of the pathway
* **Ionic strength**\ :(float) Compartment ionic strength of the pathway
* **pMg**\ :(float) Compartment pMg (Magnesium vapor pressure) of the pathway

Output
------

* **Pathway with thermo**\ : annotated pathways (with thermodynamics information for each reaction) in SBML(Systems Biology Markup Language) format.

Project Links
---------------------

* `GitHub <https://github.com/brsynth/rptools/tree/master/rptools/rpthermo>`_

Acknowledgments
---------------

* Thomas Duigou

    ]]></help>
    <citations>
        <citation type="doi">10.1371/journal.pcbi.1003098</citation>
    </citations>
    <creator>
        <person givenName="Melchior" familyName="du Lac" identifier="https://orcid.org/0000-0002-9984-4689" />
    </creator>
</tool>