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gbayarri committed Oct 17, 2019
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4 changes: 3 additions & 1 deletion README.md
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[![](https://readthedocs.org/projects/biobb-wf-ligand-parameterization/badge/?version=latest)](https://biobb-wf-ligand-parameterization.readthedocs.io/en/latest/?badge=latest)

# Automatic Ligand parameterization tutorial using BioExcel Building Blocks (biobb)

Expand All @@ -13,6 +14,7 @@ This tutorial aims to illustrate the process of **ligand parameterization** for

### Biobb modules used

* [biobb_io](https://github.com/bioexcel/biobb_io): Tools to fetch data to be consumed by the rest of the Biobb building blocks.
* [biobb_chemistry](https://github.com/bioexcel/biobb_chemistry): Tools to manipulate chemical data.

### Auxiliar libraries used
Expand All @@ -30,7 +32,7 @@ conda install -c bioconda biobb_ligand_parameterization //// NOTE: this is not y

## Tutorial

Click here to [view tutorial in Read the Docs]()
Click here to [view tutorial in Read the Docs](https://biobb-wf-ligand-parameterization.readthedocs.io/en/latest/index.html)

***

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4 changes: 3 additions & 1 deletion biobb_wf_ligand_parameterization/docs/source/readme.md
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[![](https://readthedocs.org/projects/biobb-wf-ligand-parameterization/badge/?version=latest)](https://biobb-wf-ligand-parameterization.readthedocs.io/en/latest/?badge=latest)

# Automatic Ligand parameterization tutorial using BioExcel Building Blocks (biobb)

Expand All @@ -13,6 +14,7 @@ This tutorial aims to illustrate the process of **ligand parameterization** for

### Biobb modules used

* [biobb_io](https://github.com/bioexcel/biobb_io): Tools to fetch data to be consumed by the rest of the Biobb building blocks.
* [biobb_chemistry](https://github.com/bioexcel/biobb_chemistry): Tools to manipulate chemical data.

### Auxiliar libraries used
Expand All @@ -30,7 +32,7 @@ conda install -c bioconda biobb_ligand_parameterization //// NOTE: this is not y

## Tutorial

Click here to [view tutorial in Read the Docs]()
Click here to [view tutorial in Read the Docs](https://biobb-wf-ligand-parameterization.readthedocs.io/en/latest/index.html)

***

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5 changes: 3 additions & 2 deletions biobb_wf_ligand_parameterization/docs/source/tutorial.md
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Expand Up @@ -30,7 +30,8 @@ Conda **Installation**:
6. [Output Files](#output)

***
![Bioexcel2_logo_400px_transp.png](attachment:Bioexcel2_logo_400px_transp.png)
<img src="https://bioexcel.eu/wp-content/uploads/2019/04/Bioexcell_logo_1080px_transp.png" alt="Bioexcel2 logo"
title="Bioexcel2 logo" width="400" />
***

<a id="input"></a>
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Important **Output files** generated:
- IBPparams.gro: **Structure** of the parameterized ligand in gro (GROMACS) format.
- IBPparams.top: **Topology** of the parameterized ligand, including a reference to the {{output_acpype_itp}}.
- IBPparams.top: **Topology** of the parameterized ligand, including a reference to the IBPparams.itp.
- IBPparams.itp: **Include Topology File (itp)** of the parameterized ligand, including the parameters information: bonds, angles, dihedrals, etc.
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Expand Up @@ -13561,7 +13561,7 @@ <h3 id="Visualizing-3D-structure">Visualizing 3D structure<a class="anchor-link"
<h2 id="Output-files">Output files<a class="anchor-link" href="#Output-files">&#182;</a></h2><p>Important <strong>Output files</strong> generated:</p>
<ul>
<li>IBPparams.gro: <strong>Structure</strong> of the parameterized ligand in gro (GROMACS) format.</li>
<li>IBPparams.top: <strong>Topology</strong> of the parameterized ligand, including a reference to the {{output_acpype_itp}}.</li>
<li>IBPparams.top: <strong>Topology</strong> of the parameterized ligand, including a reference to the IBPparams.itp.</li>
<li>IBPparams.itp: <strong>Include Topology File (itp)</strong> of the parameterized ligand, including the parameters information: bonds, angles, dihedrals, etc.</li>
</ul>

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