biobb-io 4.0.0__tar.gz → 4.1.1__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (30) hide show
  1. {biobb_io-4.0.0 → biobb_io-4.1.1}/PKG-INFO +24 -14
  2. {biobb_io-4.0.0 → biobb_io-4.1.1}/README.md +17 -10
  3. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/__init__.py +1 -1
  4. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/__init__.py +1 -1
  5. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/alphafold.py +17 -15
  6. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/api_binding_site.py +22 -17
  7. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/canonical_fasta.py +19 -17
  8. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/common.py +46 -22
  9. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/drugbank.py +20 -18
  10. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/ideal_sdf.py +19 -17
  11. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/ligand.py +24 -22
  12. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/memprotmd_sim.py +19 -17
  13. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/memprotmd_sim_list.py +14 -12
  14. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/memprotmd_sim_search.py +19 -17
  15. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/mmcif.py +19 -17
  16. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/pdb.py +19 -17
  17. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/pdb_cluster_zip.py +26 -23
  18. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/pdb_variants.py +20 -17
  19. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/api/structure_info.py +18 -16
  20. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io.egg-info/PKG-INFO +24 -14
  21. biobb_io-4.1.1/biobb_io.egg-info/requires.txt +1 -0
  22. {biobb_io-4.0.0 → biobb_io-4.1.1}/setup.py +8 -6
  23. biobb_io-4.0.0/biobb_io.egg-info/requires.txt +0 -1
  24. {biobb_io-4.0.0 → biobb_io-4.1.1}/LICENSE +0 -0
  25. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io/test/__init__.py +0 -0
  26. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io.egg-info/SOURCES.txt +0 -0
  27. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io.egg-info/dependency_links.txt +0 -0
  28. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io.egg-info/entry_points.txt +0 -0
  29. {biobb_io-4.0.0 → biobb_io-4.1.1}/biobb_io.egg-info/top_level.txt +0 -0
  30. {biobb_io-4.0.0 → biobb_io-4.1.1}/setup.cfg +0 -0
@@ -1,28 +1,31 @@
1
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  Metadata-Version: 2.1
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  Name: biobb_io
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- Version: 4.0.0
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+ Version: 4.1.1
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  Summary: Biobb_io is the Biobb module collection to fetch data to be consumed by the rest of the Biobb building blocks.
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  Home-page: https://github.com/bioexcel/biobb_io
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  Author: Biobb developers
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  Author-email: pau.andrio@bsc.es
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- Project-URL: Documentation, http://biobb_io.readthedocs.io/en/latest/
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+ Project-URL: Documentation, http://biobb-io.readthedocs.io/en/latest/
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  Project-URL: Bioexcel, https://bioexcel.eu/
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  Keywords: Bioinformatics Workflows BioExcel Compatibility
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  Classifier: Development Status :: 3 - Alpha
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- Classifier: Programming Language :: Python :: 3.7
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+ Classifier: Programming Language :: Python :: 3.8
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+ Classifier: Programming Language :: Python :: 3.9
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+ Classifier: Programming Language :: Python :: 3.10
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  Classifier: License :: OSI Approved :: Apache Software License
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  Classifier: Operating System :: MacOS :: MacOS X
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  Classifier: Operating System :: POSIX
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- Requires-Python: >=3.7,<3.10
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+ Requires-Python: >=3.8
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  Description-Content-Type: text/markdown
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  License-File: LICENSE
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+ Requires-Dist: biobb_common==4.1.0
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  [![](https://img.shields.io/github/v/tag/bioexcel/biobb_io?label=Version)](https://GitHub.com/bioexcel/biobb_io/tags/)
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  [![](https://img.shields.io/pypi/v/biobb-io.svg?label=Pypi)](https://pypi.python.org/pypi/biobb-io/)
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  [![](https://img.shields.io/conda/vn/bioconda/biobb_io?label=Conda)](https://anaconda.org/bioconda/biobb_io)
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  [![](https://img.shields.io/conda/dn/bioconda/biobb_io?label=Conda%20Downloads)](https://anaconda.org/bioconda/biobb_io)
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  [![](https://img.shields.io/badge/Docker-Quay.io-blue)](https://quay.io/repository/biocontainers/biobb_io?tab=tags)
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- [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:4.0.0--pyhdfd78af_0)
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+ [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:4.1.1--pyhdfd78af_0)
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  [![](https://img.shields.io/badge/OS-Unix%20%7C%20MacOS-blue)](https://github.com/bioexcel/biobb_io)
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  [![](https://img.shields.io/pypi/pyversions/biobb-io.svg?label=Python%20Versions)](https://pypi.org/project/biobb-io/)
@@ -41,6 +44,13 @@ License-File: LICENSE
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  [![](https://img.shields.io/github/last-commit/bioexcel/biobb_io?label=Last%20Commit)](https://github.com/bioexcel/biobb_io/commits/master)
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  [![](https://img.shields.io/github/issues/bioexcel/biobb_io.svg?color=brightgreen&label=Issues)](https://GitHub.com/bioexcel/biobb_io/issues/)
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+ [![fair-software.eu](https://img.shields.io/badge/fair--software.eu-%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8F-green)](https://fair-software.eu)
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+ [![](https://www.bestpractices.dev/projects/8847/badge)](https://www.bestpractices.dev/projects/8847)
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+
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+ [](https://bestpractices.coreinfrastructure.org/projects/8847/badge)
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+
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+ [//]: # (The previous line invisible link is for compatibility with the howfairis script https://github.com/fair-software/howfairis-github-action/tree/main wich uses the old bestpractices URL)
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+
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  # biobb_io
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55
 
46
56
  ### Introduction
@@ -50,10 +60,10 @@ Biobb (BioExcel building blocks) packages are Python building blocks that
50
60
  create new layer of compatibility and interoperability over popular
51
61
  bioinformatics tools.
52
62
  The latest documentation of this package can be found in our readthedocs site:
53
- [latest API documentation](http://biobb_io.readthedocs.io/en/latest/).
63
+ [latest API documentation](http://biobb-io.readthedocs.io/en/latest/).
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64
 
55
65
  ### Version
56
- v4.0.0 2023.1
66
+ v4.1.1 2024.1
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58
68
  ### Installation
59
69
  Using PIP:
@@ -62,7 +72,7 @@ Using PIP:
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63
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  * Installation:
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65
- pip install "biobb_io==4.0.0"
75
+ pip install "biobb_io==4.1.1"
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67
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  * Usage: [Python API documentation](https://biobb-io.readthedocs.io/en/latest/modules.html)
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@@ -70,7 +80,7 @@ Using ANACONDA:
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  * Installation:
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73
- conda install -c bioconda "biobb_io==4.0.0"
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+ conda install -c bioconda "biobb_io==4.1.1"
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75
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76
86
  * Usage: With conda installation BioBBs can be used with the [Python API documentation](https://biobb-io.readthedocs.io/en/latest/modules.html) and the [Command Line documentation](https://biobb-io.readthedocs.io/en/latest/command_line.html)
@@ -79,12 +89,12 @@ Using DOCKER:
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  * Installation:
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81
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82
- docker pull quay.io/biocontainers/biobb_io:4.0.0--pyhdfd78af_0
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+ docker pull quay.io/biocontainers/biobb_io:4.1.1--pyhdfd78af_0
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84
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  * Usage:
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86
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87
- docker run quay.io/biocontainers/biobb_io:4.0.0--pyhdfd78af_0 <command>
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+ docker run quay.io/biocontainers/biobb_io:4.1.1--pyhdfd78af_0 <command>
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89
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90
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  The command list and specification can be found at the [Command Line documentation](https://biobb-io.readthedocs.io/en/latest/command_line.html).
@@ -96,7 +106,7 @@ Using SINGULARITY:
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  * Installation:
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98
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99
- singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:4.0.0--pyhdfd78af_0
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+ singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:4.1.1--pyhdfd78af_0
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101
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102
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  * Usage:
@@ -111,8 +121,8 @@ The command list and specification can be found at the [Command Line documentati
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121
  ### Copyright & Licensing
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122
  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)).
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114
- * (c) 2015-2023 [Barcelona Supercomputing Center](https://www.bsc.es/)
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- * (c) 2015-2023 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/)
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+ * (c) 2015-2024 [Barcelona Supercomputing Center](https://www.bsc.es/)
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+ * (c) 2015-2024 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/)
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126
 
117
127
  Licensed under the
118
128
  [Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details.
@@ -3,7 +3,7 @@
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3
  [![](https://img.shields.io/conda/vn/bioconda/biobb_io?label=Conda)](https://anaconda.org/bioconda/biobb_io)
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  [![](https://img.shields.io/conda/dn/bioconda/biobb_io?label=Conda%20Downloads)](https://anaconda.org/bioconda/biobb_io)
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  [![](https://img.shields.io/badge/Docker-Quay.io-blue)](https://quay.io/repository/biocontainers/biobb_io?tab=tags)
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- [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:4.0.0--pyhdfd78af_0)
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+ [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:4.1.1--pyhdfd78af_0)
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8
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  [![](https://img.shields.io/badge/OS-Unix%20%7C%20MacOS-blue)](https://github.com/bioexcel/biobb_io)
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  [![](https://img.shields.io/pypi/pyversions/biobb-io.svg?label=Python%20Versions)](https://pypi.org/project/biobb-io/)
@@ -22,6 +22,13 @@
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  [![](https://img.shields.io/github/last-commit/bioexcel/biobb_io?label=Last%20Commit)](https://github.com/bioexcel/biobb_io/commits/master)
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  [![](https://img.shields.io/github/issues/bioexcel/biobb_io.svg?color=brightgreen&label=Issues)](https://GitHub.com/bioexcel/biobb_io/issues/)
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+ [![fair-software.eu](https://img.shields.io/badge/fair--software.eu-%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8F-green)](https://fair-software.eu)
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+ [![](https://www.bestpractices.dev/projects/8847/badge)](https://www.bestpractices.dev/projects/8847)
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+
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+ [](https://bestpractices.coreinfrastructure.org/projects/8847/badge)
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+
30
+ [//]: # (The previous line invisible link is for compatibility with the howfairis script https://github.com/fair-software/howfairis-github-action/tree/main wich uses the old bestpractices URL)
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+
25
32
  # biobb_io
26
33
 
27
34
  ### Introduction
@@ -31,10 +38,10 @@ Biobb (BioExcel building blocks) packages are Python building blocks that
31
38
  create new layer of compatibility and interoperability over popular
32
39
  bioinformatics tools.
33
40
  The latest documentation of this package can be found in our readthedocs site:
34
- [latest API documentation](http://biobb_io.readthedocs.io/en/latest/).
41
+ [latest API documentation](http://biobb-io.readthedocs.io/en/latest/).
35
42
 
36
43
  ### Version
37
- v4.0.0 2023.1
44
+ v4.1.1 2024.1
38
45
 
39
46
  ### Installation
40
47
  Using PIP:
@@ -43,7 +50,7 @@ Using PIP:
43
50
 
44
51
  * Installation:
45
52
 
46
- pip install "biobb_io==4.0.0"
53
+ pip install "biobb_io==4.1.1"
47
54
 
48
55
  * Usage: [Python API documentation](https://biobb-io.readthedocs.io/en/latest/modules.html)
49
56
 
@@ -51,7 +58,7 @@ Using ANACONDA:
51
58
  * Installation:
52
59
 
53
60
 
54
- conda install -c bioconda "biobb_io==4.0.0"
61
+ conda install -c bioconda "biobb_io==4.1.1"
55
62
 
56
63
 
57
64
  * Usage: With conda installation BioBBs can be used with the [Python API documentation](https://biobb-io.readthedocs.io/en/latest/modules.html) and the [Command Line documentation](https://biobb-io.readthedocs.io/en/latest/command_line.html)
@@ -60,12 +67,12 @@ Using DOCKER:
60
67
  * Installation:
61
68
 
62
69
 
63
- docker pull quay.io/biocontainers/biobb_io:4.0.0--pyhdfd78af_0
70
+ docker pull quay.io/biocontainers/biobb_io:4.1.1--pyhdfd78af_0
64
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65
72
  * Usage:
66
73
 
67
74
 
68
- docker run quay.io/biocontainers/biobb_io:4.0.0--pyhdfd78af_0 <command>
75
+ docker run quay.io/biocontainers/biobb_io:4.1.1--pyhdfd78af_0 <command>
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70
77
 
71
78
  The command list and specification can be found at the [Command Line documentation](https://biobb-io.readthedocs.io/en/latest/command_line.html).
@@ -77,7 +84,7 @@ Using SINGULARITY:
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84
  * Installation:
78
85
 
79
86
 
80
- singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:4.0.0--pyhdfd78af_0
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+ singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:4.1.1--pyhdfd78af_0
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82
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83
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  * Usage:
@@ -92,8 +99,8 @@ The command list and specification can be found at the [Command Line documentati
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99
  ### Copyright & Licensing
93
100
  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)).
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- * (c) 2015-2023 [Barcelona Supercomputing Center](https://www.bsc.es/)
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- * (c) 2015-2023 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/)
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+ * (c) 2015-2024 [Barcelona Supercomputing Center](https://www.bsc.es/)
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+ * (c) 2015-2024 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/)
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98
105
  Licensed under the
99
106
  [Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details.
@@ -1,3 +1,3 @@
1
1
  name = "biobb_io"
2
2
  __all__ = ["api"]
3
- __version__ = "4.0.0"
3
+ __version__ = "4.1.1"
@@ -1,2 +1,2 @@
1
1
  name = "api"
2
- __all__ = ["drugbank", "ligand", "pdb", "alphafold", "pdb_cluster_zip", "pdb_variants", "memprotmd_sim_list", "memprotmd_sim_search", "memprotmd_sim", "api_binding_site","canonical_fasta", "mmcif", "ideal_sdf", "structure_info"]
2
+ __all__ = ["drugbank", "ligand", "pdb", "alphafold", "pdb_cluster_zip", "pdb_variants", "memprotmd_sim_list", "memprotmd_sim_search", "memprotmd_sim", "api_binding_site", "canonical_fasta", "mmcif", "ideal_sdf", "structure_info"]
@@ -3,10 +3,9 @@
3
3
  """Module containing the AlphaFold class and the command line interface."""
4
4
  import argparse
5
5
  from biobb_common.generic.biobb_object import BiobbObject
6
- from biobb_common.configuration import settings
7
- from biobb_common.tools import file_utils as fu
6
+ from biobb_common.configuration import settings
8
7
  from biobb_common.tools.file_utils import launchlogger
9
- from biobb_io.api.common import *
8
+ from biobb_io.api.common import check_output_path, check_mandatory_property, check_uniprot_code, download_af, write_pdb
10
9
 
11
10
 
12
11
  class AlphaFold(BiobbObject):
@@ -26,10 +25,10 @@ class AlphaFold(BiobbObject):
26
25
  This is a use example of how to use the building block from Python::
27
26
 
28
27
  from biobb_io.api.alphafold import alphafold
29
- prop = {
28
+ prop = {
30
29
  'uniprot_code': 'P00489'
31
30
  }
32
- alphafold(output_pdb_path='/path/to/newStructure.pdb',
31
+ alphafold(output_pdb_path='/path/to/newStructure.pdb',
33
32
  properties=prop)
34
33
 
35
34
  Info:
@@ -42,8 +41,8 @@ class AlphaFold(BiobbObject):
42
41
 
43
42
  """
44
43
 
45
- def __init__(self, output_pdb_path,
46
- properties=None, **kwargs) -> None:
44
+ def __init__(self, output_pdb_path,
45
+ properties=None, **kwargs) -> None:
47
46
  properties = properties or {}
48
47
 
49
48
  # Call parent class constructor
@@ -51,8 +50,8 @@ class AlphaFold(BiobbObject):
51
50
  self.locals_var_dict = locals().copy()
52
51
 
53
52
  # Input/Output files
54
- self.io_dict = {
55
- "out": { "output_pdb_path": output_pdb_path }
53
+ self.io_dict = {
54
+ "out": {"output_pdb_path": output_pdb_path}
56
55
  }
57
56
 
58
57
  # Properties specific for BB
@@ -70,13 +69,13 @@ class AlphaFold(BiobbObject):
70
69
  @launchlogger
71
70
  def launch(self) -> int:
72
71
  """Execute the :class:`AlphaFold <api.alphafold.AlphaFold>` api.alphafold.AlphaFold object."""
73
-
72
+
74
73
  # check input/output paths and parameters
75
74
  self.check_data_params(self.out_log, self.err_log)
76
75
 
77
76
  # Setup Biobb
78
- if self.check_restart(): return 0
79
- #self.stage_files()
77
+ if self.check_restart():
78
+ return 0
80
79
 
81
80
  check_mandatory_property(self.uniprot_code, 'uniprot_code', self.out_log, self.__class__.__name__)
82
81
 
@@ -92,12 +91,14 @@ class AlphaFold(BiobbObject):
92
91
 
93
92
  return 0
94
93
 
94
+
95
95
  def alphafold(output_pdb_path: str, properties: dict = None, **kwargs) -> int:
96
96
  """Execute the :class:`AlphaFold <api.alphafold.AlphaFold>` class and
97
97
  execute the :meth:`launch() <api.alphafold.AlphaFold.launch>` method."""
98
98
 
99
99
  return AlphaFold(output_pdb_path=output_pdb_path,
100
- properties=properties, **kwargs).launch()
100
+ properties=properties, **kwargs).launch()
101
+
101
102
 
102
103
  def main():
103
104
  """Command line execution of this building block. Please check the command line documentation."""
@@ -113,8 +114,9 @@ def main():
113
114
  properties = settings.ConfReader(config=config).get_prop_dic()
114
115
 
115
116
  # Specific call of each building block
116
- alphafold(output_pdb_path=args.output_pdb_path,
117
- properties=properties)
117
+ alphafold(output_pdb_path=args.output_pdb_path,
118
+ properties=properties)
119
+
118
120
 
119
121
  if __name__ == '__main__':
120
122
  main()
@@ -2,11 +2,12 @@
2
2
 
3
3
  """Module containing the ApiBindingSite class and the command line interface."""
4
4
  import argparse
5
+ import json
5
6
  from biobb_common.generic.biobb_object import BiobbObject
6
- from biobb_common.configuration import settings
7
+ from biobb_common.configuration import settings
7
8
  from biobb_common.tools import file_utils as fu
8
9
  from biobb_common.tools.file_utils import launchlogger
9
- from biobb_io.api.common import *
10
+ from biobb_io.api.common import check_output_path, check_mandatory_property, download_binding_site, write_json
10
11
 
11
12
 
12
13
  class ApiBindingSite(BiobbObject):
@@ -26,10 +27,10 @@ class ApiBindingSite(BiobbObject):
26
27
  This is a use example of how to use the building block from Python::
27
28
 
28
29
  from biobb_io.api.api_binding_site import api_binding_site
29
- prop = {
30
- 'pdb_code': '4i23'
30
+ prop = {
31
+ 'pdb_code': '4i23'
31
32
  }
32
- api_binding_site(output_json_path='/path/to/newBindingSites.json',
33
+ api_binding_site(output_json_path='/path/to/newBindingSites.json',
33
34
  properties=prop)
34
35
 
35
36
  Info:
@@ -42,8 +43,8 @@ class ApiBindingSite(BiobbObject):
42
43
 
43
44
  """
44
45
 
45
- def __init__(self, output_json_path,
46
- properties=None, **kwargs) -> None:
46
+ def __init__(self, output_json_path,
47
+ properties=None, **kwargs) -> None:
47
48
  properties = properties or {}
48
49
 
49
50
  # Call parent class constructor
@@ -51,8 +52,8 @@ class ApiBindingSite(BiobbObject):
51
52
  self.locals_var_dict = locals().copy()
52
53
 
53
54
  # Input/Output files
54
- self.io_dict = {
55
- "out": { "output_json_path": output_json_path }
55
+ self.io_dict = {
56
+ "out": {"output_json_path": output_json_path}
56
57
  }
57
58
 
58
59
  # Properties specific for BB
@@ -62,7 +63,7 @@ class ApiBindingSite(BiobbObject):
62
63
  # Check the properties
63
64
  self.check_properties(properties)
64
65
  self.check_arguments()
65
-
66
+
66
67
  def check_data_params(self, out_log, err_log):
67
68
  """ Checks all the input/output paths and parameters """
68
69
  self.output_json_path = check_output_path(self.io_dict["out"]["output_json_path"], "output_json_path", False, out_log, self.__class__.__name__)
@@ -75,8 +76,9 @@ class ApiBindingSite(BiobbObject):
75
76
  self.check_data_params(self.out_log, self.err_log)
76
77
 
77
78
  # Setup Biobb
78
- if self.check_restart(): return 0
79
- #self.stage_files()
79
+ if self.check_restart():
80
+ return 0
81
+ # self.stage_files()
80
82
 
81
83
  check_mandatory_property(self.pdb_code, 'pdb_code', self.out_log, self.__class__.__name__)
82
84
 
@@ -96,19 +98,21 @@ class ApiBindingSite(BiobbObject):
96
98
 
97
99
  return 0
98
100
 
101
+
99
102
  def api_binding_site(output_json_path: str, properties: dict = None, **kwargs) -> int:
100
103
  """Execute the :class:`ApiBindingSite <api.api_binding_site.ApiBindingSite>` class and
101
104
  execute the :meth:`launch() <api.api_binding_site.ApiBindingSite.launch>` method."""
102
105
 
103
106
  return ApiBindingSite(output_json_path=output_json_path,
104
- properties=properties, **kwargs).launch()
107
+ properties=properties, **kwargs).launch()
108
+
105
109
 
106
110
  def main():
107
111
  """Command line execution of this building block. Please check the command line documentation."""
108
112
  parser = argparse.ArgumentParser(description="This class is a wrapper for the PDBe REST API Binding Sites endpoint", formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999))
109
113
  parser.add_argument('-c', '--config', required=False, help="This file can be a YAML file, JSON file or JSON string")
110
114
 
111
- #Specific args of each building block
115
+ # Specific args of each building block
112
116
  required_args = parser.add_argument_group('required arguments')
113
117
  required_args.add_argument('-o', '--output_json_path', required=True, help="Path to the JSON file with the binding sites for the requested structure. Accepted formats: json.")
114
118
 
@@ -116,9 +120,10 @@ def main():
116
120
  config = args.config if args.config else None
117
121
  properties = settings.ConfReader(config=config).get_prop_dic()
118
122
 
119
- #Specific call of each building block
120
- api_binding_site(output_json_path=args.output_json_path,
121
- properties=properties)
123
+ # Specific call of each building block
124
+ api_binding_site(output_json_path=args.output_json_path,
125
+ properties=properties)
126
+
122
127
 
123
128
  if __name__ == '__main__':
124
129
  main()
@@ -3,10 +3,9 @@
3
3
  """Module containing the CanonicalFasta class and the command line interface."""
4
4
  import argparse
5
5
  from biobb_common.generic.biobb_object import BiobbObject
6
- from biobb_common.configuration import settings
7
- from biobb_common.tools import file_utils as fu
6
+ from biobb_common.configuration import settings
8
7
  from biobb_common.tools.file_utils import launchlogger
9
- from biobb_io.api.common import *
8
+ from biobb_io.api.common import check_output_path, check_mandatory_property, download_fasta, write_fasta
10
9
 
11
10
 
12
11
  class CanonicalFasta(BiobbObject):
@@ -27,11 +26,11 @@ class CanonicalFasta(BiobbObject):
27
26
  This is a use example of how to use the building block from Python::
28
27
 
29
28
  from biobb_io.api.canonical_fasta import canonical_fasta
30
- prop = {
29
+ prop = {
31
30
  'pdb_code': '4i23',
32
31
  'api_id': 'pdb'
33
32
  }
34
- canonical_fasta(output_fasta_path='/path/to/newFasta.fasta',
33
+ canonical_fasta(output_fasta_path='/path/to/newFasta.fasta',
35
34
  properties=prop)
36
35
 
37
36
  Info:
@@ -44,8 +43,8 @@ class CanonicalFasta(BiobbObject):
44
43
 
45
44
  """
46
45
 
47
- def __init__(self, output_fasta_path,
48
- properties=None, **kwargs) -> None:
46
+ def __init__(self, output_fasta_path,
47
+ properties=None, **kwargs) -> None:
49
48
  properties = properties or {}
50
49
 
51
50
  # Call parent class constructor
@@ -53,8 +52,8 @@ class CanonicalFasta(BiobbObject):
53
52
  self.locals_var_dict = locals().copy()
54
53
 
55
54
  # Input/Output files
56
- self.io_dict = {
57
- "out": { "output_fasta_path": output_fasta_path }
55
+ self.io_dict = {
56
+ "out": {"output_fasta_path": output_fasta_path}
58
57
  }
59
58
 
60
59
  # Properties specific for BB
@@ -65,7 +64,7 @@ class CanonicalFasta(BiobbObject):
65
64
  # Check the properties
66
65
  self.check_properties(properties)
67
66
  self.check_arguments()
68
-
67
+
69
68
  def check_data_params(self, out_log, err_log):
70
69
  """ Checks all the input/output paths and parameters """
71
70
  self.output_fasta_path = check_output_path(self.io_dict["out"]["output_fasta_path"], "output_fasta_path", False, out_log, self.__class__.__name__)
@@ -78,8 +77,8 @@ class CanonicalFasta(BiobbObject):
78
77
  self.check_data_params(self.out_log, self.err_log)
79
78
 
80
79
  # Setup Biobb
81
- if self.check_restart(): return 0
82
- #self.stage_files()
80
+ if self.check_restart():
81
+ return 0
83
82
 
84
83
  check_mandatory_property(self.pdb_code, 'pdb_code', self.out_log, self.__class__.__name__)
85
84
 
@@ -93,19 +92,21 @@ class CanonicalFasta(BiobbObject):
93
92
 
94
93
  return 0
95
94
 
95
+
96
96
  def canonical_fasta(output_fasta_path: str, properties: dict = None, **kwargs) -> int:
97
97
  """Execute the :class:`CanonicalFasta <api.canonical_fasta.CanonicalFasta>` class and
98
98
  execute the :meth:`launch() <api.canonical_fasta.CanonicalFasta.launch>` method."""
99
99
 
100
100
  return CanonicalFasta(output_fasta_path=output_fasta_path,
101
- properties=properties, **kwargs).launch()
101
+ properties=properties, **kwargs).launch()
102
+
102
103
 
103
104
  def main():
104
105
  """Command line execution of this building block. Please check the command line documentation."""
105
106
  parser = argparse.ArgumentParser(description="This class is a wrapper for downloading a FASTA structure from the Protein Data Bank.", formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999))
106
107
  parser.add_argument('-c', '--config', required=False, help="This file can be a YAML file, JSON file or JSON string")
107
108
 
108
- #Specific args of each building block
109
+ # Specific args of each building block
109
110
  required_args = parser.add_argument_group('required arguments')
110
111
  required_args.add_argument('-o', '--output_fasta_path', required=True, help="Path to the canonical FASTA file. Accepted formats: fasta.")
111
112
 
@@ -113,9 +114,10 @@ def main():
113
114
  config = args.config if args.config else None
114
115
  properties = settings.ConfReader(config=config).get_prop_dic()
115
116
 
116
- #Specific call of each building block
117
- canonical_fasta(output_fasta_path=args.output_fasta_path,
118
- properties=properties)
117
+ # Specific call of each building block
118
+ canonical_fasta(output_fasta_path=args.output_fasta_path,
119
+ properties=properties)
120
+
119
121
 
120
122
  if __name__ == '__main__':
121
123
  main()