biobb-io 5.1.0__tar.gz → 5.1.1__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 (31) hide show
  1. {biobb_io-5.1.0 → biobb_io-5.1.1}/PKG-INFO +22 -10
  2. {biobb_io-5.1.0 → biobb_io-5.1.1}/README.md +7 -7
  3. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/__init__.py +1 -1
  4. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/alphafold.py +3 -38
  5. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/api_binding_site.py +3 -38
  6. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/canonical_fasta.py +3 -38
  7. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/common.py +18 -0
  8. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/ideal_sdf.py +3 -38
  9. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/ligand.py +3 -38
  10. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/mddb.py +26 -47
  11. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/memprotmd_sim.py +3 -38
  12. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/memprotmd_sim_list.py +3 -41
  13. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/memprotmd_sim_search.py +3 -40
  14. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/mmcif.py +3 -38
  15. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/pdb.py +3 -38
  16. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/pdb_cluster_zip.py +4 -42
  17. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/pdb_variants.py +4 -43
  18. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/structure_info.py +3 -38
  19. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io.egg-info/PKG-INFO +23 -11
  20. biobb_io-5.1.1/biobb_io.egg-info/requires.txt +1 -0
  21. {biobb_io-5.1.0 → biobb_io-5.1.1}/setup.py +2 -2
  22. biobb_io-5.1.0/biobb_io.egg-info/requires.txt +0 -1
  23. {biobb_io-5.1.0 → biobb_io-5.1.1}/LICENSE +0 -0
  24. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/api/__init__.py +0 -0
  25. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/py.typed +0 -0
  26. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io/test/__init__.py +0 -0
  27. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io.egg-info/SOURCES.txt +0 -0
  28. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io.egg-info/dependency_links.txt +0 -0
  29. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io.egg-info/entry_points.txt +0 -0
  30. {biobb_io-5.1.0 → biobb_io-5.1.1}/biobb_io.egg-info/top_level.txt +0 -0
  31. {biobb_io-5.1.0 → biobb_io-5.1.1}/setup.cfg +0 -0
@@ -1,6 +1,6 @@
1
- Metadata-Version: 2.1
1
+ Metadata-Version: 2.4
2
2
  Name: biobb_io
3
- Version: 5.1.0
3
+ Version: 5.1.1
4
4
  Summary: Biobb_io is the Biobb module collection to fetch data to be consumed by the rest of the Biobb building blocks.
5
5
  Home-page: https://github.com/bioexcel/biobb_io
6
6
  Author: Biobb developers
@@ -17,14 +17,26 @@ Classifier: Operating System :: Unix
17
17
  Requires-Python: >=3.9
18
18
  Description-Content-Type: text/markdown
19
19
  License-File: LICENSE
20
- Requires-Dist: biobb_common==5.1.0
20
+ Requires-Dist: biobb_common==5.1.1
21
+ Dynamic: author
22
+ Dynamic: author-email
23
+ Dynamic: classifier
24
+ Dynamic: description
25
+ Dynamic: description-content-type
26
+ Dynamic: home-page
27
+ Dynamic: keywords
28
+ Dynamic: license-file
29
+ Dynamic: project-url
30
+ Dynamic: requires-dist
31
+ Dynamic: requires-python
32
+ Dynamic: summary
21
33
 
22
34
  [![](https://img.shields.io/github/v/tag/bioexcel/biobb_io?label=Version)](https://GitHub.com/bioexcel/biobb_io/tags/)
23
35
  [![](https://img.shields.io/pypi/v/biobb-io.svg?label=Pypi)](https://pypi.python.org/pypi/biobb-io/)
24
36
  [![](https://img.shields.io/conda/vn/bioconda/biobb_io?label=Conda)](https://anaconda.org/bioconda/biobb_io)
25
37
  [![](https://img.shields.io/conda/dn/bioconda/biobb_io?label=Conda%20Downloads)](https://anaconda.org/bioconda/biobb_io)
26
38
  [![](https://img.shields.io/badge/Docker-Quay.io-blue)](https://quay.io/repository/biocontainers/biobb_io?tab=tags)
27
- [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:5.1.0--pyhdfd78af_0)
39
+ [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:5.1.1--pyhdfd78af_0)
28
40
 
29
41
  [![](https://img.shields.io/badge/OS-Unix%20%7C%20MacOS-blue)](https://github.com/bioexcel/biobb_io)
30
42
  [![](https://img.shields.io/pypi/pyversions/biobb-io.svg?label=Python%20Versions)](https://pypi.org/project/biobb-io/)
@@ -62,7 +74,7 @@ The latest documentation of this package can be found in our readthedocs site:
62
74
  [latest API documentation](http://biobb-io.readthedocs.io/en/latest/).
63
75
 
64
76
  ### Version
65
- v5.1.0 2025.1
77
+ v5.1.1 2025.1
66
78
 
67
79
  ### Installation
68
80
  Using PIP:
@@ -71,7 +83,7 @@ Using PIP:
71
83
 
72
84
  * Installation:
73
85
 
74
- pip install "biobb_io==5.1.0"
86
+ pip install "biobb_io==5.1.1"
75
87
 
76
88
  * Usage: [Python API documentation](https://biobb-io.readthedocs.io/en/latest/modules.html)
77
89
 
@@ -79,7 +91,7 @@ Using ANACONDA:
79
91
  * Installation:
80
92
 
81
93
 
82
- conda install -c bioconda "biobb_io==5.1.0"
94
+ conda install -c bioconda "biobb_io==5.1.1"
83
95
 
84
96
 
85
97
  * 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)
@@ -88,12 +100,12 @@ Using DOCKER:
88
100
  * Installation:
89
101
 
90
102
 
91
- docker pull quay.io/biocontainers/biobb_io:5.1.0--pyhdfd78af_0
103
+ docker pull quay.io/biocontainers/biobb_io:5.1.1--pyhdfd78af_0
92
104
 
93
105
  * Usage:
94
106
 
95
107
 
96
- docker run quay.io/biocontainers/biobb_io:5.1.0--pyhdfd78af_0 <command>
108
+ docker run quay.io/biocontainers/biobb_io:5.1.1--pyhdfd78af_0 <command>
97
109
 
98
110
 
99
111
  The command list and specification can be found at the [Command Line documentation](https://biobb-io.readthedocs.io/en/latest/command_line.html).
@@ -105,7 +117,7 @@ Using SINGULARITY:
105
117
  * Installation:
106
118
 
107
119
 
108
- singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:5.1.0--pyhdfd78af_0
120
+ singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:5.1.1--pyhdfd78af_0
109
121
 
110
122
 
111
123
  * Usage:
@@ -3,7 +3,7 @@
3
3
  [![](https://img.shields.io/conda/vn/bioconda/biobb_io?label=Conda)](https://anaconda.org/bioconda/biobb_io)
4
4
  [![](https://img.shields.io/conda/dn/bioconda/biobb_io?label=Conda%20Downloads)](https://anaconda.org/bioconda/biobb_io)
5
5
  [![](https://img.shields.io/badge/Docker-Quay.io-blue)](https://quay.io/repository/biocontainers/biobb_io?tab=tags)
6
- [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:5.1.0--pyhdfd78af_0)
6
+ [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:5.1.1--pyhdfd78af_0)
7
7
 
8
8
  [![](https://img.shields.io/badge/OS-Unix%20%7C%20MacOS-blue)](https://github.com/bioexcel/biobb_io)
9
9
  [![](https://img.shields.io/pypi/pyversions/biobb-io.svg?label=Python%20Versions)](https://pypi.org/project/biobb-io/)
@@ -41,7 +41,7 @@ The latest documentation of this package can be found in our readthedocs site:
41
41
  [latest API documentation](http://biobb-io.readthedocs.io/en/latest/).
42
42
 
43
43
  ### Version
44
- v5.1.0 2025.1
44
+ v5.1.1 2025.1
45
45
 
46
46
  ### Installation
47
47
  Using PIP:
@@ -50,7 +50,7 @@ Using PIP:
50
50
 
51
51
  * Installation:
52
52
 
53
- pip install "biobb_io==5.1.0"
53
+ pip install "biobb_io==5.1.1"
54
54
 
55
55
  * Usage: [Python API documentation](https://biobb-io.readthedocs.io/en/latest/modules.html)
56
56
 
@@ -58,7 +58,7 @@ Using ANACONDA:
58
58
  * Installation:
59
59
 
60
60
 
61
- conda install -c bioconda "biobb_io==5.1.0"
61
+ conda install -c bioconda "biobb_io==5.1.1"
62
62
 
63
63
 
64
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)
@@ -67,12 +67,12 @@ Using DOCKER:
67
67
  * Installation:
68
68
 
69
69
 
70
- docker pull quay.io/biocontainers/biobb_io:5.1.0--pyhdfd78af_0
70
+ docker pull quay.io/biocontainers/biobb_io:5.1.1--pyhdfd78af_0
71
71
 
72
72
  * Usage:
73
73
 
74
74
 
75
- docker run quay.io/biocontainers/biobb_io:5.1.0--pyhdfd78af_0 <command>
75
+ docker run quay.io/biocontainers/biobb_io:5.1.1--pyhdfd78af_0 <command>
76
76
 
77
77
 
78
78
  The command list and specification can be found at the [Command Line documentation](https://biobb-io.readthedocs.io/en/latest/command_line.html).
@@ -84,7 +84,7 @@ Using SINGULARITY:
84
84
  * Installation:
85
85
 
86
86
 
87
- singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:5.1.0--pyhdfd78af_0
87
+ singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:5.1.1--pyhdfd78af_0
88
88
 
89
89
 
90
90
  * Usage:
@@ -2,4 +2,4 @@ from . import api
2
2
 
3
3
  name = "biobb_io"
4
4
  __all__ = ["api"]
5
- __version__ = "5.1.0"
5
+ __version__ = "5.1.1"
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the AlphaFold class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -113,43 +110,11 @@ class AlphaFold(BiobbObject):
113
110
  def alphafold(output_pdb_path: str, properties: Optional[dict] = None, **kwargs) -> int:
114
111
  """Execute the :class:`AlphaFold <api.alphafold.AlphaFold>` class and
115
112
  execute the :meth:`launch() <api.alphafold.AlphaFold.launch>` method."""
113
+ return AlphaFold(**dict(locals())).launch()
116
114
 
117
- return AlphaFold(
118
- output_pdb_path=output_pdb_path, properties=properties, **kwargs
119
- ).launch()
120
-
121
- alphafold.__doc__ = AlphaFold.__doc__
122
-
123
-
124
- def main():
125
- """Command line execution of this building block. Please check the command line documentation."""
126
- parser = argparse.ArgumentParser(
127
- description="This class is a wrapper for downloading a PDB structure from the Protein Data Bank.",
128
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
129
- )
130
- parser.add_argument(
131
- "-c",
132
- "--config",
133
- required=False,
134
- help="This file can be a YAML file, JSON file or JSON string",
135
- )
136
-
137
- # Specific args of each building block
138
- required_args = parser.add_argument_group("required arguments")
139
- required_args.add_argument(
140
- "-o",
141
- "--output_pdb_path",
142
- required=True,
143
- help="Path to the output PDB file. Accepted formats: pdb.",
144
- )
145
-
146
- args = parser.parse_args()
147
- config = args.config if args.config else None
148
- properties = settings.ConfReader(config=config).get_prop_dic()
149
-
150
- # Specific call of each building block
151
- alphafold(output_pdb_path=args.output_pdb_path, properties=properties)
152
115
 
116
+ alphafold.__doc__ = AlphaFold.__doc__
117
+ main = AlphaFold.get_main(alphafold, "This class is a wrapper for downloading a PDB structure from the Protein Data Bank.")
153
118
 
154
119
  if __name__ == "__main__":
155
120
  main()
@@ -2,11 +2,8 @@
2
2
 
3
3
  """Module containing the ApiBindingSite class and the command line interface."""
4
4
 
5
- import argparse
6
5
  import json
7
6
  from typing import Optional
8
-
9
- from biobb_common.configuration import settings
10
7
  from biobb_common.generic.biobb_object import BiobbObject
11
8
  from biobb_common.tools import file_utils as fu
12
9
  from biobb_common.tools.file_utils import launchlogger
@@ -125,43 +122,11 @@ def api_binding_site(
125
122
  ) -> int:
126
123
  """Execute the :class:`ApiBindingSite <api.api_binding_site.ApiBindingSite>` class and
127
124
  execute the :meth:`launch() <api.api_binding_site.ApiBindingSite.launch>` method."""
125
+ return ApiBindingSite(**dict(locals())).launch()
128
126
 
129
- return ApiBindingSite(
130
- output_json_path=output_json_path, properties=properties, **kwargs
131
- ).launch()
132
-
133
- api_binding_site.__doc__ = ApiBindingSite.__doc__
134
-
135
-
136
- def main():
137
- """Command line execution of this building block. Please check the command line documentation."""
138
- parser = argparse.ArgumentParser(
139
- description="This class is a wrapper for the PDBe REST API Binding Sites endpoint",
140
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
141
- )
142
- parser.add_argument(
143
- "-c",
144
- "--config",
145
- required=False,
146
- help="This file can be a YAML file, JSON file or JSON string",
147
- )
148
-
149
- # Specific args of each building block
150
- required_args = parser.add_argument_group("required arguments")
151
- required_args.add_argument(
152
- "-o",
153
- "--output_json_path",
154
- required=True,
155
- help="Path to the JSON file with the binding sites for the requested structure. Accepted formats: json.",
156
- )
157
-
158
- args = parser.parse_args()
159
- config = args.config if args.config else None
160
- properties = settings.ConfReader(config=config).get_prop_dic()
161
-
162
- # Specific call of each building block
163
- api_binding_site(output_json_path=args.output_json_path, properties=properties)
164
127
 
128
+ api_binding_site.__doc__ = ApiBindingSite.__doc__
129
+ main = ApiBindingSite.get_main(api_binding_site, "This class is a wrapper for the PDBe REST API Binding Sites endpoint")
165
130
 
166
131
  if __name__ == "__main__":
167
132
  main()
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the CanonicalFasta class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -115,43 +112,11 @@ def canonical_fasta(
115
112
  ) -> int:
116
113
  """Execute the :class:`CanonicalFasta <api.canonical_fasta.CanonicalFasta>` class and
117
114
  execute the :meth:`launch() <api.canonical_fasta.CanonicalFasta.launch>` method."""
115
+ return CanonicalFasta(**dict(locals())).launch()
118
116
 
119
- return CanonicalFasta(
120
- output_fasta_path=output_fasta_path, properties=properties, **kwargs
121
- ).launch()
122
-
123
- canonical_fasta.__doc__ = CanonicalFasta.__doc__
124
-
125
-
126
- def main():
127
- """Command line execution of this building block. Please check the command line documentation."""
128
- parser = argparse.ArgumentParser(
129
- description="This class is a wrapper for downloading a FASTA structure from the Protein Data Bank.",
130
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
131
- )
132
- parser.add_argument(
133
- "-c",
134
- "--config",
135
- required=False,
136
- help="This file can be a YAML file, JSON file or JSON string",
137
- )
138
-
139
- # Specific args of each building block
140
- required_args = parser.add_argument_group("required arguments")
141
- required_args.add_argument(
142
- "-o",
143
- "--output_fasta_path",
144
- required=True,
145
- help="Path to the canonical FASTA file. Accepted formats: fasta.",
146
- )
147
-
148
- args = parser.parse_args()
149
- config = args.config if args.config else None
150
- properties = settings.ConfReader(config=config).get_prop_dic()
151
-
152
- # Specific call of each building block
153
- canonical_fasta(output_fasta_path=args.output_fasta_path, properties=properties)
154
117
 
118
+ canonical_fasta.__doc__ = CanonicalFasta.__doc__
119
+ main = CanonicalFasta.get_main(canonical_fasta, "This class is a wrapper for downloading a FASTA structure from the Protein Data Bank.")
155
120
 
156
121
  if __name__ == "__main__":
157
122
  main()
@@ -121,6 +121,24 @@ def download_mddb_trj(project_id, node_id, trj_format, frames, selection, out_lo
121
121
  return r.content
122
122
 
123
123
 
124
+ def download_mddb_file(project_id, node_id, file_name, out_log=None, global_log=None, classname=None):
125
+ """
126
+ Returns:
127
+ String: Content of the trajectory file.
128
+ """
129
+
130
+ url = "https://" + node_id + ".mddbr.eu/api/rest/v1/projects/" + project_id + "/files/" + file_name
131
+
132
+ fu.log("Downloading %s file from: %s" % (project_id, url), out_log, global_log)
133
+
134
+ r = requests.get(url)
135
+ if r.status_code == 404:
136
+ fu.log(classname + ": Incorrect url, check project_id, node_id, trj_format, frames and selection: %s" % (url), out_log)
137
+ raise SystemExit(classname + ": Incorrect url, check project_id, node_id, trj_format, frames and selection: %s" % (url))
138
+
139
+ return r.content
140
+
141
+
124
142
  def download_mmcif(pdb_code, api_id, out_log=None, global_log=None):
125
143
  """
126
144
  Returns:
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the IdealSdf class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -113,43 +110,11 @@ class IdealSdf(BiobbObject):
113
110
  def ideal_sdf(output_sdf_path: str, properties: Optional[dict] = None, **kwargs) -> int:
114
111
  """Execute the :class:`IdealSdf <api.ideal_sdf.IdealSdf>` class and
115
112
  execute the :meth:`launch() <api.ideal_sdf.IdealSdf.launch>` method."""
113
+ return IdealSdf(**dict(locals())).launch()
116
114
 
117
- return IdealSdf(
118
- output_sdf_path=output_sdf_path, properties=properties, **kwargs
119
- ).launch()
120
-
121
- ideal_sdf.__doc__ = IdealSdf.__doc__
122
-
123
-
124
- def main():
125
- """Command line execution of this building block. Please check the command line documentation."""
126
- parser = argparse.ArgumentParser(
127
- description="This class is a wrapper for downloading an ideal SDF ligand from the Protein Data Bank.",
128
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
129
- )
130
- parser.add_argument(
131
- "-c",
132
- "--config",
133
- required=False,
134
- help="This file can be a YAML file, JSON file or JSON string",
135
- )
136
-
137
- # Specific args of each building block
138
- required_args = parser.add_argument_group("required arguments")
139
- required_args.add_argument(
140
- "-o",
141
- "--output_sdf_path",
142
- required=True,
143
- help="Path to the output SDF file. Accepted formats: sdf.",
144
- )
145
-
146
- args = parser.parse_args()
147
- config = args.config if args.config else None
148
- properties = settings.ConfReader(config=config).get_prop_dic()
149
-
150
- # Specific call of each building block
151
- ideal_sdf(output_sdf_path=args.output_sdf_path, properties=properties)
152
115
 
116
+ ideal_sdf.__doc__ = IdealSdf.__doc__
117
+ main = IdealSdf.get_main(ideal_sdf, "This class is a wrapper for downloading an ideal SDF ligand from the Protein Data Bank.")
153
118
 
154
119
  if __name__ == "__main__":
155
120
  main()
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the Ligand class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -113,43 +110,11 @@ class Ligand(BiobbObject):
113
110
  def ligand(output_pdb_path: str, properties: Optional[dict] = None, **kwargs) -> int:
114
111
  """Execute the :class:`Ligand <api.ligand.Ligand>` class and
115
112
  execute the :meth:`launch() <api.ligand.Ligand.launch>` method."""
113
+ return Ligand(**dict(locals())).launch()
116
114
 
117
- return Ligand(
118
- output_pdb_path=output_pdb_path, properties=properties, **kwargs
119
- ).launch()
120
-
121
- ligand.__doc__ = Ligand.__doc__
122
-
123
-
124
- def main():
125
- """Command line execution of this building block. Please check the command line documentation."""
126
- parser = argparse.ArgumentParser(
127
- description="Wrapper for the Protein Data Bank in Europe (https://www.ebi.ac.uk/pdbe/) and the MMB PDB mirror (http://mmb.irbbarcelona.org/api/) for downloading a single PDB ligand.",
128
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
129
- )
130
- parser.add_argument(
131
- "-c",
132
- "--config",
133
- required=False,
134
- help="This file can be a YAML file, JSON file or JSON string",
135
- )
136
-
137
- # Specific args of each building block
138
- required_args = parser.add_argument_group("required arguments")
139
- required_args.add_argument(
140
- "-o",
141
- "--output_pdb_path",
142
- required=True,
143
- help="Path to the output PDB ligand file. Accepted formats: pdb.",
144
- )
145
-
146
- args = parser.parse_args()
147
- config = args.config if args.config else None
148
- properties = settings.ConfReader(config=config).get_prop_dic()
149
-
150
- # Specific call of each building block
151
- ligand(output_pdb_path=args.output_pdb_path, properties=properties)
152
115
 
116
+ ligand.__doc__ = Ligand.__doc__
117
+ main = Ligand.get_main(ligand, "Wrapper for the Protein Data Bank in Europe (https://www.ebi.ac.uk/pdbe/) and the MMB PDB mirror (http://mmb.irbbarcelona.org/api/) for downloading a single PDB ligand.")
153
118
 
154
119
  if __name__ == "__main__":
155
120
  main()
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the MDDB class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -15,7 +12,8 @@ from biobb_io.api.common import (
15
12
  download_mddb_top,
16
13
  write_pdb,
17
14
  download_mddb_trj,
18
- write_bin
15
+ write_bin,
16
+ download_mddb_file
19
17
  )
20
18
 
21
19
 
@@ -34,6 +32,7 @@ class MDDB(BiobbObject):
34
32
  * **trj_format** (*str*) - ("xtc") Trajectory format. Values: mdcrd (AMBER trajectory format), trr (Trajectory of a simulation experiment used by GROMACS), xtc (Portable binary format for trajectories produced by GROMACS package).
35
33
  * **frames** (*str*) - (None) Specify a frame range for the returned trajectory. Ranges are defined by dashes, and multiple ranges can be defined separated by commas. It can also be defined as the start:end:step format (ie: '10:20:2').
36
34
  * **selection** (*str*) - (None) Specify a NGL-formatted selection for the returned trajectory. See here for the kind of selection that can be used: http://nglviewer.org/ngl/api/manual/usage/selection-language.html.
35
+ * **extra_files** (*list*) - (None) List of extra files to download. It should be a tuple with the name of the file and the path to be saved.
37
36
  * **remove_tmp** (*bool*) - (True) [WF property] Remove temporal files.
38
37
  * **restart** (*bool*) - (False) [WF property] Do not execute if output files exist.
39
38
  * **sandbox_path** (*str*) - ("./") [WF property] Parent path to the sandbox directory.
@@ -47,8 +46,8 @@ class MDDB(BiobbObject):
47
46
  'trj_format': 'xtc'
48
47
  }
49
48
  mddb(output_top_path='/path/to/newTopology.pdb',
50
- output_trj_path='/path/to/newTrajectory.pdb',
51
- properties=prop)
49
+ output_trj_path='/path/to/newTrajectory.pdb',
50
+ properties=prop)
52
51
 
53
52
  Info:
54
53
  * wrapped_software:
@@ -76,6 +75,7 @@ class MDDB(BiobbObject):
76
75
  self.trj_format = properties.get("trj_format", "xtc")
77
76
  self.frames = properties.get("frames", "")
78
77
  self.selection = properties.get("selection", "*")
78
+ self.extra_files = properties.get("extra_files", [])
79
79
  self.properties = properties
80
80
 
81
81
  # Check the properties
@@ -140,6 +140,20 @@ class MDDB(BiobbObject):
140
140
  )
141
141
  write_bin(trj_string, self.output_trj_path, self.out_log, self.global_log)
142
142
 
143
+ for (extra_file, extra_path) in self.extra_files:
144
+ try:
145
+ file_string = download_mddb_file(
146
+ self.project_id,
147
+ self.node_id,
148
+ extra_file,
149
+ self.out_log,
150
+ self.global_log,
151
+ self.__class__.__name__,
152
+ )
153
+ write_bin(file_string, extra_path, self.out_log, self.global_log)
154
+ except Exception:
155
+ pass
156
+
143
157
  self.check_arguments(output_files_created=True, raise_exception=False)
144
158
 
145
159
  return 0
@@ -148,49 +162,14 @@ class MDDB(BiobbObject):
148
162
  def mddb(output_top_path: str, output_trj_path: str, properties: Optional[dict] = None, **kwargs) -> int:
149
163
  """Execute the :class:`MDDB <api.mddb.MDDB>` class and
150
164
  execute the :meth:`launch() <api.mddb.MDDB.launch>` method."""
165
+ return MDDB(**dict(locals())).launch()
151
166
 
152
- return MDDB(
153
- output_top_path=output_top_path, output_trj_path=output_trj_path, properties=properties, **kwargs
154
- ).launch()
155
-
156
- mddb.__doc__ = MDDB.__doc__
157
-
158
-
159
- def main():
160
- """Command line execution of this building block. Please check the command line documentation."""
161
- parser = argparse.ArgumentParser(
162
- description="This class is a wrapper for downloading a trajectory / topology pair from the MDDB Database.",
163
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
164
- )
165
- parser.add_argument(
166
- "-c",
167
- "--config",
168
- required=False,
169
- help="This file can be a YAML file, JSON file or JSON string",
170
- )
171
-
172
- # Specific args of each building block
173
- required_args = parser.add_argument_group("required arguments")
174
- required_args.add_argument(
175
- "-o",
176
- "--output_top_path",
177
- required=True,
178
- help="Path to the output toplogy file. Accepted formats: pdb.",
179
- )
180
- required_args.add_argument(
181
- "-t",
182
- "--output_trj_path",
183
- required=True,
184
- help="Path to the output trajectory file. Accepted formats: mdcrd, trr, xtc.",
185
- )
186
-
187
- args = parser.parse_args()
188
- config = args.config if args.config else None
189
- properties = settings.ConfReader(config=config).get_prop_dic()
190
-
191
- # Specific call of each building block
192
- mddb(output_top_path=args.output_top_path, output_trj_path=args.output_trj_path, properties=properties)
193
167
 
168
+ mddb.__doc__ = MDDB.__doc__
169
+ main = MDDB.get_main(
170
+ mddb,
171
+ "This class is a wrapper for downloading a trajectory / topology pair from the MDDB Database.",
172
+ )
194
173
 
195
174
  if __name__ == "__main__":
196
175
  main()
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the MemProtMDSim class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -108,43 +105,11 @@ def memprotmd_sim(
108
105
  ) -> int:
109
106
  """Execute the :class:`MemProtMDSim <api.memprotmd_sim.MemProtMDSim>` class and
110
107
  execute the :meth:`launch() <api.memprotmd_sim.MemProtMDSim.launch>` method."""
108
+ return MemProtMDSim(**dict(locals())).launch()
111
109
 
112
- return MemProtMDSim(
113
- output_simulation=output_simulation, properties=properties, **kwargs
114
- ).launch()
115
-
116
- memprotmd_sim.__doc__ = MemProtMDSim.__doc__
117
-
118
-
119
- def main():
120
- """Command line execution of this building block. Please check the command line documentation."""
121
- parser = argparse.ArgumentParser(
122
- description="Wrapper for the MemProtMD DB REST API (http://memprotmd.bioch.ox.ac.uk/) to download a simulation.",
123
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
124
- )
125
- parser.add_argument(
126
- "-c",
127
- "--config",
128
- required=False,
129
- help="This file can be a YAML file, JSON file or JSON string",
130
- )
131
-
132
- # Specific args of each building block
133
- required_args = parser.add_argument_group("required arguments")
134
- required_args.add_argument(
135
- "-o",
136
- "--output_simulation",
137
- required=True,
138
- help="Path to the output simulation in a ZIP file. Accepted formats: zip.",
139
- )
140
-
141
- args = parser.parse_args()
142
- config = args.config if args.config else None
143
- properties = settings.ConfReader(config=config).get_prop_dic()
144
-
145
- # Specific call of each building block
146
- memprotmd_sim(output_simulation=args.output_simulation, properties=properties)
147
110
 
111
+ memprotmd_sim.__doc__ = MemProtMDSim.__doc__
112
+ main = MemProtMDSim.get_main(memprotmd_sim, "Wrapper for the MemProtMD DB REST API (http://memprotmd.bioch.ox.ac.uk/) to download a simulation.")
148
113
 
149
114
  if __name__ == "__main__":
150
115
  main()
@@ -2,13 +2,9 @@
2
2
 
3
3
  """Module containing the MemProtMDSimList class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
-
12
8
  from biobb_io.api.common import check_output_path, get_memprotmd_sim_list, write_json
13
9
 
14
10
 
@@ -97,45 +93,11 @@ def memprotmd_sim_list(
97
93
  ) -> int:
98
94
  """Execute the :class:`MemProtMDSimList <api.memprotmd_sim_list.MemProtMDSimList>` class and
99
95
  execute the :meth:`launch() <api.memprotmd_sim_list.MemProtMDSimList.launch>` method."""
96
+ return MemProtMDSimList(**dict(locals())).launch()
100
97
 
101
- return MemProtMDSimList(
102
- output_simulations=output_simulations, properties=properties, **kwargs
103
- ).launch()
104
-
105
- memprotmd_sim_list.__doc__ = MemProtMDSimList.__doc__
106
-
107
-
108
- def main():
109
- """Command line execution of this building block. Please check the command line documentation."""
110
- parser = argparse.ArgumentParser(
111
- description="Wrapper for the MemProtMD DB REST API (http://memprotmd.bioch.ox.ac.uk/) to get all available membrane-protein systems (simulations).",
112
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
113
- )
114
- parser.add_argument(
115
- "-c",
116
- "--config",
117
- required=False,
118
- help="This file can be a YAML file, JSON file or JSON string",
119
- )
120
-
121
- # Specific args of each building block
122
- required_args = parser.add_argument_group("required arguments")
123
- required_args.add_argument(
124
- "-o",
125
- "--output_simulations",
126
- required=True,
127
- help="Path to the output JSON file. Accepted formats: json.",
128
- )
129
-
130
- args = parser.parse_args()
131
- config = args.config if args.config else None
132
- properties = settings.ConfReader(config=config).get_prop_dic()
133
-
134
- # Specific call of each building block
135
- memprotmd_sim_list(
136
- output_simulations=args.output_simulations, properties=properties
137
- )
138
98
 
99
+ memprotmd_sim_list.__doc__ = MemProtMDSimList.__doc__
100
+ main = MemProtMDSimList.get_main(memprotmd_sim_list, "Wrapper for the MemProtMD DB REST API (http://memprotmd.bioch.ox.ac.uk/) to get all available membrane-protein systems (simulations).")
139
101
 
140
102
  if __name__ == "__main__":
141
103
  main()
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the MemProtMDSimSearch class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -108,45 +105,11 @@ def memprotmd_sim_search(
108
105
  ) -> int:
109
106
  """Execute the :class:`MemProtMDSimSearch <api.memprotmd_sim_search.MemProtMDSimSearch>` class and
110
107
  execute the :meth:`launch() <api.memprotmd_sim_search.MemProtMDSimSearch.launch>` method."""
108
+ return MemProtMDSimSearch(**dict(locals())).launch()
111
109
 
112
- return MemProtMDSimSearch(
113
- output_simulations=output_simulations, properties=properties, **kwargs
114
- ).launch()
115
-
116
- memprotmd_sim_search.__doc__ = MemProtMDSimSearch.__doc__
117
-
118
-
119
- def main():
120
- """Command line execution of this building block. Please check the command line documentation."""
121
- parser = argparse.ArgumentParser(
122
- description="Wrapper for the MemProtMD DB REST API (http://memprotmd.bioch.ox.ac.uk/) to perform advanced searches.",
123
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
124
- )
125
- parser.add_argument(
126
- "-c",
127
- "--config",
128
- required=False,
129
- help="This file can be a YAML file, JSON file or JSON string",
130
- )
131
-
132
- # Specific args of each building block
133
- required_args = parser.add_argument_group("required arguments")
134
- required_args.add_argument(
135
- "-o",
136
- "--output_simulations",
137
- required=True,
138
- help="Path to the output JSON file. Accepted formats: json.",
139
- )
140
-
141
- args = parser.parse_args()
142
- config = args.config if args.config else None
143
- properties = settings.ConfReader(config=config).get_prop_dic()
144
-
145
- # Specific call of each building block
146
- memprotmd_sim_search(
147
- output_simulations=args.output_simulations, properties=properties
148
- )
149
110
 
111
+ memprotmd_sim_search.__doc__ = MemProtMDSimSearch.__doc__
112
+ main = MemProtMDSimSearch.get_main(memprotmd_sim_search, "Wrapper for the MemProtMD DB REST API (http://memprotmd.bioch.ox.ac.uk/) to perform advanced searches.")
150
113
 
151
114
  if __name__ == "__main__":
152
115
  main()
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the Mmcif class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -113,43 +110,11 @@ class Mmcif(BiobbObject):
113
110
  def mmcif(output_mmcif_path: str, properties: Optional[dict] = None, **kwargs) -> int:
114
111
  """Execute the :class:`Mmcif <api.mmcif.Mmcif>` class and
115
112
  execute the :meth:`launch() <api.mmcif.Mmcif.launch>` method."""
113
+ return Mmcif(**dict(locals())).launch()
116
114
 
117
- return Mmcif(
118
- output_mmcif_path=output_mmcif_path, properties=properties, **kwargs
119
- ).launch()
120
-
121
- mmcif.__doc__ = Mmcif.__doc__
122
-
123
-
124
- def main():
125
- """Command line execution of this building block. Please check the command line documentation."""
126
- parser = argparse.ArgumentParser(
127
- description="This class is a wrapper for downloading a MMCIF structure from the Protein Data Bank.",
128
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
129
- )
130
- parser.add_argument(
131
- "-c",
132
- "--config",
133
- required=False,
134
- help="This file can be a YAML file, JSON file or JSON string",
135
- )
136
-
137
- # Specific args of each building block
138
- required_args = parser.add_argument_group("required arguments")
139
- required_args.add_argument(
140
- "-o",
141
- "--output_mmcif_path",
142
- required=True,
143
- help="Path to the output MMCIF file. Accepted formats: cif, mmcif.",
144
- )
145
-
146
- args = parser.parse_args()
147
- config = args.config if args.config else None
148
- properties = settings.ConfReader(config=config).get_prop_dic()
149
-
150
- # Specific call of each building block
151
- mmcif(output_mmcif_path=args.output_mmcif_path, properties=properties)
152
115
 
116
+ mmcif.__doc__ = Mmcif.__doc__
117
+ main = Mmcif.get_main(mmcif, "This class is a wrapper for downloading a MMCIF structure from the Protein Data Bank.")
153
118
 
154
119
  if __name__ == "__main__":
155
120
  main()
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the Pdb class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -118,43 +115,11 @@ class Pdb(BiobbObject):
118
115
  def pdb(output_pdb_path: str, properties: Optional[dict] = None, **kwargs) -> int:
119
116
  """Execute the :class:`Pdb <api.pdb.Pdb>` class and
120
117
  execute the :meth:`launch() <api.pdb.Pdb.launch>` method."""
118
+ return Pdb(**dict(locals())).launch()
121
119
 
122
- return Pdb(
123
- output_pdb_path=output_pdb_path, properties=properties, **kwargs
124
- ).launch()
125
-
126
- pdb.__doc__ = Pdb.__doc__
127
-
128
-
129
- def main():
130
- """Command line execution of this building block. Please check the command line documentation."""
131
- parser = argparse.ArgumentParser(
132
- description="This class is a wrapper for downloading a PDB structure from the Protein Data Bank.",
133
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
134
- )
135
- parser.add_argument(
136
- "-c",
137
- "--config",
138
- required=False,
139
- help="This file can be a YAML file, JSON file or JSON string",
140
- )
141
-
142
- # Specific args of each building block
143
- required_args = parser.add_argument_group("required arguments")
144
- required_args.add_argument(
145
- "-o",
146
- "--output_pdb_path",
147
- required=True,
148
- help="Path to the output PDB file. Accepted formats: pdb.",
149
- )
150
-
151
- args = parser.parse_args()
152
- config = args.config if args.config else None
153
- properties = settings.ConfReader(config=config).get_prop_dic()
154
-
155
- # Specific call of each building block
156
- pdb(output_pdb_path=args.output_pdb_path, properties=properties)
157
120
 
121
+ pdb.__doc__ = Pdb.__doc__
122
+ main = Pdb.get_main(pdb, "This class is a wrapper for downloading a PDB structure from the Protein Data Bank.")
158
123
 
159
124
  if __name__ == "__main__":
160
125
  main()
@@ -2,11 +2,8 @@
2
2
 
3
3
  """PdbClusterZip Module"""
4
4
 
5
- import argparse
6
5
  import os
7
6
  from typing import Optional
8
-
9
- from biobb_common.configuration import settings
10
7
  from biobb_common.generic.biobb_object import BiobbObject
11
8
  from biobb_common.tools import file_utils as fu
12
9
  from biobb_common.tools.file_utils import launchlogger
@@ -132,10 +129,7 @@ class PdbClusterZip(BiobbObject):
132
129
  fu.log("Zipping the pdb files to: %s" % self.output_pdb_zip_path)
133
130
  fu.zip_list(self.output_pdb_zip_path, file_list, out_log=self.out_log)
134
131
 
135
- self.tmp_files.extend([
136
- # self.stage_io_dict.get("unique_dir", ""),
137
- unique_dir
138
- ])
132
+ self.tmp_files.extend([unique_dir])
139
133
  self.remove_tmp_files()
140
134
 
141
135
  self.check_arguments(output_files_created=True, raise_exception=False)
@@ -148,43 +142,11 @@ def pdb_cluster_zip(
148
142
  ) -> int:
149
143
  """Execute the :class:`PdbClusterZip <api.pdb_cluster_zip.PdbClusterZip>` class and
150
144
  execute the :meth:`launch() <api.pdb_cluster_zip.PdbClusterZip.launch>` method."""
145
+ return PdbClusterZip(**dict(locals())).launch()
151
146
 
152
- return PdbClusterZip(
153
- output_pdb_zip_path=output_pdb_zip_path, properties=properties, **kwargs
154
- ).launch()
155
-
156
- pdb_cluster_zip.__doc__ = PdbClusterZip.__doc__
157
-
158
-
159
- def main():
160
- """Command line execution of this building block. Please check the command line documentation."""
161
- parser = argparse.ArgumentParser(
162
- description="Wrapper for the Protein Data Bank in Europe (https://www.ebi.ac.uk/pdbe/), the Protein Data Bank (https://www.rcsb.org/) and the MMB PDB mirror (http://mmb.irbbarcelona.org/api/) for downloading a PDB cluster.",
163
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
164
- )
165
- parser.add_argument(
166
- "-c",
167
- "--config",
168
- required=False,
169
- help="This file can be a YAML file, JSON file or JSON string",
170
- )
171
-
172
- # Specific args of each building block
173
- required_args = parser.add_argument_group("required arguments")
174
- required_args.add_argument(
175
- "-o",
176
- "--output_pdb_zip_path",
177
- required=True,
178
- help="Path to the ZIP or PDB file containing the output PDB files. Accepted formats: pdb, zip.",
179
- )
180
-
181
- args = parser.parse_args()
182
- config = args.config if args.config else None
183
- properties = settings.ConfReader(config=config).get_prop_dic()
184
-
185
- # Specific call of each building block
186
- pdb_cluster_zip(output_pdb_zip_path=args.output_pdb_zip_path, properties=properties)
187
147
 
148
+ pdb_cluster_zip.__doc__ = PdbClusterZip.__doc__
149
+ main = PdbClusterZip.get_main(pdb_cluster_zip, "Wrapper for the Protein Data Bank in Europe (https://www.ebi.ac.uk/pdbe/), the Protein Data Bank (https://www.rcsb.org/) and the MMB PDB mirror (http://mmb.irbbarcelona.org/api/) for downloading a PDB cluster.")
188
150
 
189
151
  if __name__ == "__main__":
190
152
  main()
@@ -2,12 +2,9 @@
2
2
 
3
3
  """PdbVariants Module"""
4
4
 
5
- import argparse
6
5
  import re
7
- from typing import Optional
8
-
9
6
  import requests
10
- from biobb_common.configuration import settings
7
+ from typing import Optional
11
8
  from biobb_common.generic.biobb_object import BiobbObject
12
9
  from biobb_common.tools import file_utils as fu
13
10
  from biobb_common.tools.file_utils import launchlogger
@@ -168,47 +165,11 @@ def pdb_variants(
168
165
  ) -> int:
169
166
  """Execute the :class:`PdbVariants <api.pdb_variants.PdbVariants>` class and
170
167
  execute the :meth:`launch() <api.pdb_variants.PdbVariants.launch>` method."""
168
+ return PdbVariants(**dict(locals())).launch()
171
169
 
172
- return PdbVariants(
173
- output_mutations_list_txt=output_mutations_list_txt,
174
- properties=properties,
175
- **kwargs,
176
- ).launch()
177
-
178
- pdb_variants.__doc__ = PdbVariants.__doc__
179
-
180
-
181
- def main():
182
- """Command line execution of this building block. Please check the command line documentation."""
183
- parser = argparse.ArgumentParser(
184
- description="Wrapper for the UNIPROT (http://www.uniprot.org/) mirror of the MMB group REST API (http://mmb.irbbarcelona.org/api/) for creating a list of all the variants mapped to a PDB code from the corresponding UNIPROT entries.",
185
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
186
- )
187
- parser.add_argument(
188
- "-c",
189
- "--config",
190
- required=False,
191
- help="This file can be a YAML file, JSON file or JSON string",
192
- )
193
-
194
- # Specific args of each building block
195
- required_args = parser.add_argument_group("required arguments")
196
- required_args.add_argument(
197
- "-o",
198
- "--output_mutations_list_txt",
199
- required=True,
200
- help="Path to the TXT file containing an ASCII comma separated values of the mutations. Accepted formats: txt.",
201
- )
202
-
203
- args = parser.parse_args()
204
- config = args.config if args.config else None
205
- properties = settings.ConfReader(config=config).get_prop_dic()
206
-
207
- # Specific call of each building block
208
- pdb_variants(
209
- output_mutations_list_txt=args.output_mutations_list_txt, properties=properties
210
- )
211
170
 
171
+ pdb_variants.__doc__ = PdbVariants.__doc__
172
+ main = PdbVariants.get_main(pdb_variants, "Wrapper for the UNIPROT (http://www.uniprot.org/) mirror of the MMB group REST API (http://mmb.irbbarcelona.org/api/) for creating a list of all the variants mapped to a PDB code from the corresponding UNIPROT entries.")
212
173
 
213
174
  if __name__ == "__main__":
214
175
  main()
@@ -2,10 +2,7 @@
2
2
 
3
3
  """Module containing the StructureInfo class and the command line interface."""
4
4
 
5
- import argparse
6
5
  from typing import Optional
7
-
8
- from biobb_common.configuration import settings
9
6
  from biobb_common.generic.biobb_object import BiobbObject
10
7
  from biobb_common.tools.file_utils import launchlogger
11
8
 
@@ -113,43 +110,11 @@ def structure_info(
113
110
  ) -> int:
114
111
  """Execute the :class:`StructureInfo <api.structure_info.StructureInfo>` class and
115
112
  execute the :meth:`launch() <api.structure_info.StructureInfo.launch>` method."""
113
+ return StructureInfo(**dict(locals())).launch()
116
114
 
117
- return StructureInfo(
118
- output_json_path=output_json_path, properties=properties, **kwargs
119
- ).launch()
120
-
121
- structure_info.__doc__ = StructureInfo.__doc__
122
-
123
-
124
- def main():
125
- """Command line execution of this building block. Please check the command line documentation."""
126
- parser = argparse.ArgumentParser(
127
- description="This class is a wrapper for getting all the available information of a structure from the Protein Data Bank.",
128
- formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999),
129
- )
130
- parser.add_argument(
131
- "-c",
132
- "--config",
133
- required=False,
134
- help="This file can be a YAML file, JSON file or JSON string",
135
- )
136
-
137
- # Specific args of each building block
138
- required_args = parser.add_argument_group("required arguments")
139
- required_args.add_argument(
140
- "-o",
141
- "--output_json_path",
142
- required=True,
143
- help="Path to the output JSON file with all the structure information. Accepted formats: json.",
144
- )
145
-
146
- args = parser.parse_args()
147
- config = args.config if args.config else None
148
- properties = settings.ConfReader(config=config).get_prop_dic()
149
-
150
- # Specific call of each building block
151
- structure_info(output_json_path=args.output_json_path, properties=properties)
152
115
 
116
+ structure_info.__doc__ = StructureInfo.__doc__
117
+ main = StructureInfo.get_main(structure_info, "This class is a wrapper for getting all the available information of a structure from the Protein Data Bank.")
153
118
 
154
119
  if __name__ == "__main__":
155
120
  main()
@@ -1,6 +1,6 @@
1
- Metadata-Version: 2.1
2
- Name: biobb-io
3
- Version: 5.1.0
1
+ Metadata-Version: 2.4
2
+ Name: biobb_io
3
+ Version: 5.1.1
4
4
  Summary: Biobb_io is the Biobb module collection to fetch data to be consumed by the rest of the Biobb building blocks.
5
5
  Home-page: https://github.com/bioexcel/biobb_io
6
6
  Author: Biobb developers
@@ -17,14 +17,26 @@ Classifier: Operating System :: Unix
17
17
  Requires-Python: >=3.9
18
18
  Description-Content-Type: text/markdown
19
19
  License-File: LICENSE
20
- Requires-Dist: biobb_common==5.1.0
20
+ Requires-Dist: biobb_common==5.1.1
21
+ Dynamic: author
22
+ Dynamic: author-email
23
+ Dynamic: classifier
24
+ Dynamic: description
25
+ Dynamic: description-content-type
26
+ Dynamic: home-page
27
+ Dynamic: keywords
28
+ Dynamic: license-file
29
+ Dynamic: project-url
30
+ Dynamic: requires-dist
31
+ Dynamic: requires-python
32
+ Dynamic: summary
21
33
 
22
34
  [![](https://img.shields.io/github/v/tag/bioexcel/biobb_io?label=Version)](https://GitHub.com/bioexcel/biobb_io/tags/)
23
35
  [![](https://img.shields.io/pypi/v/biobb-io.svg?label=Pypi)](https://pypi.python.org/pypi/biobb-io/)
24
36
  [![](https://img.shields.io/conda/vn/bioconda/biobb_io?label=Conda)](https://anaconda.org/bioconda/biobb_io)
25
37
  [![](https://img.shields.io/conda/dn/bioconda/biobb_io?label=Conda%20Downloads)](https://anaconda.org/bioconda/biobb_io)
26
38
  [![](https://img.shields.io/badge/Docker-Quay.io-blue)](https://quay.io/repository/biocontainers/biobb_io?tab=tags)
27
- [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:5.1.0--pyhdfd78af_0)
39
+ [![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_io:5.1.1--pyhdfd78af_0)
28
40
 
29
41
  [![](https://img.shields.io/badge/OS-Unix%20%7C%20MacOS-blue)](https://github.com/bioexcel/biobb_io)
30
42
  [![](https://img.shields.io/pypi/pyversions/biobb-io.svg?label=Python%20Versions)](https://pypi.org/project/biobb-io/)
@@ -62,7 +74,7 @@ The latest documentation of this package can be found in our readthedocs site:
62
74
  [latest API documentation](http://biobb-io.readthedocs.io/en/latest/).
63
75
 
64
76
  ### Version
65
- v5.1.0 2025.1
77
+ v5.1.1 2025.1
66
78
 
67
79
  ### Installation
68
80
  Using PIP:
@@ -71,7 +83,7 @@ Using PIP:
71
83
 
72
84
  * Installation:
73
85
 
74
- pip install "biobb_io==5.1.0"
86
+ pip install "biobb_io==5.1.1"
75
87
 
76
88
  * Usage: [Python API documentation](https://biobb-io.readthedocs.io/en/latest/modules.html)
77
89
 
@@ -79,7 +91,7 @@ Using ANACONDA:
79
91
  * Installation:
80
92
 
81
93
 
82
- conda install -c bioconda "biobb_io==5.1.0"
94
+ conda install -c bioconda "biobb_io==5.1.1"
83
95
 
84
96
 
85
97
  * 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)
@@ -88,12 +100,12 @@ Using DOCKER:
88
100
  * Installation:
89
101
 
90
102
 
91
- docker pull quay.io/biocontainers/biobb_io:5.1.0--pyhdfd78af_0
103
+ docker pull quay.io/biocontainers/biobb_io:5.1.1--pyhdfd78af_0
92
104
 
93
105
  * Usage:
94
106
 
95
107
 
96
- docker run quay.io/biocontainers/biobb_io:5.1.0--pyhdfd78af_0 <command>
108
+ docker run quay.io/biocontainers/biobb_io:5.1.1--pyhdfd78af_0 <command>
97
109
 
98
110
 
99
111
  The command list and specification can be found at the [Command Line documentation](https://biobb-io.readthedocs.io/en/latest/command_line.html).
@@ -105,7 +117,7 @@ Using SINGULARITY:
105
117
  * Installation:
106
118
 
107
119
 
108
- singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:5.1.0--pyhdfd78af_0
120
+ singularity pull --name biobb_io.sif https://depot.galaxyproject.org/singularity/biobb_io:5.1.1--pyhdfd78af_0
109
121
 
110
122
 
111
123
  * Usage:
@@ -0,0 +1 @@
1
+ biobb_common==5.1.1
@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
5
5
 
6
6
  setuptools.setup(
7
7
  name="biobb_io",
8
- version="5.1.0",
8
+ version="5.1.1",
9
9
  author="Biobb developers",
10
10
  author_email="pau.andrio@bsc.es",
11
11
  description="Biobb_io is the Biobb module collection to fetch data to be consumed by the rest of the Biobb building blocks.",
@@ -19,7 +19,7 @@ setuptools.setup(
19
19
  },
20
20
  packages=setuptools.find_packages(exclude=["docs", "test"]),
21
21
  package_data={"biobb_io": ["py.typed"]},
22
- install_requires=["biobb_common==5.1.0"],
22
+ install_requires=["biobb_common==5.1.1"],
23
23
  python_requires=">=3.9",
24
24
  entry_points={
25
25
  "console_scripts": [
@@ -1 +0,0 @@
1
- biobb_common==5.1.0
File without changes
File without changes
File without changes