Metadata-Version: 2.1
Name: biobb-structure-utils
Version: 3.6.0
Summary: biobb_structure_utils is the Biobb module collection to perform basic manipulations on 3d structures.
Home-page: https://github.com/bioexcel/biobb_structure_utils
Author: Biobb developers
Author-email: pau.andrio@bsc.es
License: UNKNOWN
Project-URL: Documentation, http://biobb_structure_utils.readthedocs.io/en/latest/
Project-URL: Bioexcel, https://bioexcel.eu/
Keywords: Bioinformatics Workflows BioExcel Compatibility
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3.7
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX
Requires-Python: ==3.7.*
Description-Content-Type: text/markdown
Requires-Dist: biobb-common (==3.6.0)
Requires-Dist: biobb-structure-checking (==3.7.3)

[![](https://readthedocs.org/projects/biobb-structure-utils/badge/?version=latest)](https://biobb-structure-utils.readthedocs.io/en/latest/?badge=latest)
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[![](https://img.shields.io/badge/docker-Quay.io-blue)](https://quay.io/repository/biocontainers/biobb_structure_utils)
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# biobb_structure_utils

### Introduction
Biobb_structure_utils is the Biobb module collection to modify or extract information from a PDB structure file, such as pulling out a particular model or chain, removing water molecules or ligands, or renumbering or sorting atoms or residues. Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools. The latest documentation of this package can be found in our readthedocs site:
[latest API documentation](https://biobb-structure-utils.readthedocs.io/en/latest/).

### Version
v3.6.0 2021.2

### Installation

Using PIP:

> **Important:** PIP only installs the package. All the dependencies must be installed separately. To perform a complete installation, please use ANACONDA, DOCKER or SINGULARITY.

* Installation:


        pip install "biobb_structure_utils>=3.6.0"


* Usage: [Python API documentation](https://biobb-structure-utils.readthedocs.io/en/latest/modules.html)

Using ANACONDA:

* Installation:


        conda install -c bioconda "biobb_structure_utils>=3.6.0"


* Usage: With conda installation BioBBs can be used with the [Python API documentation](https://biobb-structure-utils.readthedocs.io/en/latest/modules.html) and the [Command Line documentation](https://biobb-structure-utils.readthedocs.io/en/latest/command_line.html)

Using DOCKER:

* Installation:


        docker pull quay.io/biocontainers/biobb_structure_utils:3.6.0--py_0


* Usage:


        docker run quay.io/biocontainers/biobb_structure_utils:3.6.0--py_0 <command>

Using SINGULARITY:

**MacOS users**: it's strongly recommended to avoid Singularity and use **Docker** as containerization system.

* Installation:


        singularity pull --name biobb_structure_utils.sif shub://bioexcel/biobb_structure_utils


* Usage:


        singularity exec biobb_structure_utils.sif <command>



The command list and specification can be found at the [Command Line documentation](https://biobb-structure-utils.readthedocs.io/en/latest/command_line.html).

### Copyright & Licensing
This software has been developed in the [MMB group](http://mmb.irbbarcelona.org) at the [BSC](http://www.bsc.es/) & [IRB](https://www.irbbarcelona.org/) for the [European BioExcel](http://bioexcel.eu/), funded by the European Commission (EU H2020 [823830](http://cordis.europa.eu/projects/823830), EU H2020 [675728](http://cordis.europa.eu/projects/675728)).

* (c) 2015-2021 [Barcelona Supercomputing Center](https://www.bsc.es/)
* (c) 2015-2021 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/)

Licensed under the
[Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details.

### Acknolegements
This software uses functions to read and modify GRO files based in the [GROPY](https://github.com/caizkun/gropy) library created by Zhikun Cai (caizkun@gmail.com) under the [MIT](https://github.com/caizkun/gropy/blob/master/LICENSE). In this project [GROPY](https://github.com/caizkun/gropy) has been adapted to Python 3 and our own needs.

![](https://bioexcel.eu/wp-content/uploads/2019/04/Bioexcell_logo_1080px_transp.png "Bioexcel")


