Coverage for biobb_io/api/ideal_sdf.py: 77%

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1#!/usr/bin/env python 

2 

3"""Module containing the IdealSdf class and the command line interface.""" 

4import argparse 

5from biobb_common.generic.biobb_object import BiobbObject 

6from biobb_common.configuration import settings 

7from biobb_common.tools.file_utils import launchlogger 

8from biobb_io.api.common import check_output_path, check_mandatory_property, download_ideal_sdf, write_sdf 

9 

10 

11class IdealSdf(BiobbObject): 

12 """ 

13 | biobb_io IdealSdf 

14 | This class is a wrapper for downloading an ideal SDF ligand from the Protein Data Bank. 

15 | Wrapper for the `Protein Data Bank in Europe <https://www.ebi.ac.uk/pdbe/>`_ and the `Protein Data Bank <https://www.rcsb.org/>`_ for downloading a single ideal SDF ligand. 

16 

17 Args: 

18 output_sdf_path (str): Path to the output SDF file. File type: output. `Sample file <https://github.com/bioexcel/biobb_io/raw/master/biobb_io/test/reference/api/ref_output.sdf>`_. Accepted formats: sdf (edam:format_3814). 

19 properties (dic - Python dictionary object containing the tool parameters, not input/output files): 

20 * **ligand_code** (*str*) - (None) RSCB PDB ligand code. 

21 * **api_id** (*str*) - ("pdbe") Identifier of the PDB REST API from which the SDF structure will be downloaded. Values: pdbe (`PDB in Europe REST API <https://www.ebi.ac.uk/pdbe/pdbe-rest-api>`_), pdb (`RCSB PDB REST API <https://data.rcsb.org/>`_). 

22 * **remove_tmp** (*bool*) - (True) [WF property] Remove temporal files. 

23 * **restart** (*bool*) - (False) [WF property] Do not execute if output files exist. 

24 

25 Examples: 

26 This is a use example of how to use the building block from Python:: 

27 

28 from biobb_io.api.ideal_sdf import ideal_sdf 

29 prop = { 

30 'ligand_code': 'HYZ', 

31 'api_id': 'pdbe' 

32 } 

33 ideal_sdf(output_sdf_path='/path/to/newStructure.sdf', 

34 properties=prop) 

35 

36 Info: 

37 * wrapped_software: 

38 * name: Protein Data Bank 

39 * license: Apache-2.0 

40 * ontology: 

41 * name: EDAM 

42 * schema: http://edamontology.org/EDAM.owl 

43 

44 """ 

45 

46 def __init__(self, output_sdf_path, 

47 properties=None, **kwargs) -> None: 

48 properties = properties or {} 

49 

50 # Call parent class constructor 

51 super().__init__(properties) 

52 self.locals_var_dict = locals().copy() 

53 

54 # Input/Output files 

55 self.io_dict = { 

56 "out": {"output_sdf_path": output_sdf_path} 

57 } 

58 

59 # Properties specific for BB 

60 self.api_id = properties.get('api_id', 'pdbe') 

61 self.ligand_code = properties.get('ligand_code', None) 

62 self.properties = properties 

63 

64 # Check the properties 

65 self.check_properties(properties) 

66 self.check_arguments() 

67 

68 def check_data_params(self, out_log, err_log): 

69 """ Checks all the input/output paths and parameters """ 

70 self.output_sdf_path = check_output_path(self.io_dict["out"]["output_sdf_path"], "output_sdf_path", False, out_log, self.__class__.__name__) 

71 

72 @launchlogger 

73 def launch(self) -> int: 

74 """Execute the :class:`IdealSdf <api.ideal_sdf.IdealSdf>` api.ideal_sdf.IdealSdf object.""" 

75 

76 # check input/output paths and parameters 

77 self.check_data_params(self.out_log, self.err_log) 

78 

79 # Setup Biobb 

80 if self.check_restart(): 

81 return 0 

82 

83 check_mandatory_property(self.ligand_code, 'ligand_code', self.out_log, self.__class__.__name__) 

84 

85 self.ligand_code = self.ligand_code.strip() 

86 

87 # Downloading PDB file 

88 sdf_string = download_ideal_sdf(self.ligand_code, self.api_id, self.out_log, self.global_log) 

89 write_sdf(sdf_string, self.output_sdf_path, self.out_log, self.global_log) 

90 

91 self.check_arguments(output_files_created=True, raise_exception=False) 

92 

93 return 0 

94 

95 

96def ideal_sdf(output_sdf_path: str, properties: dict = None, **kwargs) -> int: 

97 """Execute the :class:`IdealSdf <api.ideal_sdf.IdealSdf>` class and 

98 execute the :meth:`launch() <api.ideal_sdf.IdealSdf.launch>` method.""" 

99 

100 return IdealSdf(output_sdf_path=output_sdf_path, 

101 properties=properties, **kwargs).launch() 

102 

103 

104def main(): 

105 """Command line execution of this building block. Please check the command line documentation.""" 

106 parser = argparse.ArgumentParser(description="This class is a wrapper for downloading an ideal SDF ligand from the Protein Data Bank.", formatter_class=lambda prog: argparse.RawTextHelpFormatter(prog, width=99999)) 

107 parser.add_argument('-c', '--config', required=False, help="This file can be a YAML file, JSON file or JSON string") 

108 

109 # Specific args of each building block 

110 required_args = parser.add_argument_group('required arguments') 

111 required_args.add_argument('-o', '--output_sdf_path', required=True, help="Path to the output SDF file. Accepted formats: sdf.") 

112 

113 args = parser.parse_args() 

114 config = args.config if args.config else None 

115 properties = settings.ConfReader(config=config).get_prop_dic() 

116 

117 # Specific call of each building block 

118 ideal_sdf(output_sdf_path=args.output_sdf_path, 

119 properties=properties) 

120 

121 

122if __name__ == '__main__': 

123 main()