Mercurial > repos > bgruening > molecule_datatypes

comparison molecules.py @ 2:e533de975501

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Uploaded
author bgruening
date Fri, 26 Apr 2013 11:03:19 -0400
parents 7cb4c02f61e6
children ad5ecf08508a
comparison
equal deleted inserted replaced
1:25698453d7d7 2:e533de975501
68 dataset.blurb = 'file purged from disk' 68 dataset.blurb = 'file purged from disk'
69 69
70 def get_mime(self): 70 def get_mime(self):
71 return 'text/plain' 71 return 'text/plain'
72 72
73 class MOL( GenericMolFile ):
74 file_ext = "mol"
75 def sniff( self, filename ):
76 if count_special_lines("^M\s*END", filename) = 1:
77 return True
78 else:
79 return False
80
81 def set_meta( self, dataset, **kwd ):
82 """
83 Set the number molecules, in the case of MOL its always one.
84 """
85 dataset.metadata.number_of_molecules = 1
73 86
74 87
75 class SDF( GenericMolFile ): 88 class SDF( GenericMolFile ):
76 file_ext = "sdf" 89 file_ext = "sdf"
77 def sniff( self, filename ): 90 def sniff( self, filename ):
80 else: 93 else:
81 return False 94 return False
82 95
83 def set_meta( self, dataset, **kwd ): 96 def set_meta( self, dataset, **kwd ):
84 """ 97 """
85 Set the number of lines of data in dataset. 98 Set the number of molecules in dataset.
86 """ 99 """
87 dataset.metadata.number_of_molecules = count_special_lines("^\$\$\$\$", dataset.file_name)#self.count_data_lines(dataset.file_name) 100 dataset.metadata.number_of_molecules = count_special_lines("^\$\$\$\$", dataset.file_name)
88 101
89 def split( cls, input_datasets, subdir_generator_function, split_params): 102 def split( cls, input_datasets, subdir_generator_function, split_params):
90 """ 103 """
91 Split the input files by molecule records. 104 Split the input files by molecule records.
92 """ 105 """