Mercurial > repos > pieterlukasse > prims_metabolomics

comparison query_mass_repos.py @ 30:60b53f2aa48a

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Small fixes, added microminutes support to MsClust, removed TIC or MsClust output
author pieter.lukasse@wur.nl
date Sat, 30 Aug 2014 16:14:18 +0200
parents 85fd05d0d16c
children
comparison
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29:0d534bce8e84 30:60b53f2aa48a
274 input_data = _process_file(input_file) 274 input_data = _process_file(input_file)
275 275
276 # Query data against repository : 276 # Query data against repository :
277 enriched_data = _query_and_add_data(input_data, molecular_mass_col, repository_dblink, error_margin, margin_unit) 277 enriched_data = _query_and_add_data(input_data, molecular_mass_col, repository_dblink, error_margin, margin_unit)
278 headers = input_data.keys() + ['SEARCH hits for ','SEARCH hits: db-names', 'SEARCH hits: molecular-formulas ', 278 headers = input_data.keys() + ['SEARCH hits for ','SEARCH hits: db-names', 'SEARCH hits: molecular-formulas ',
279 'SEARCH hits: ids','SEARCH hits: descriptions', 'Link to SEARCH hits'] 279 'SEARCH hits: ids','SEARCH hits: descriptions', 'Link to SEARCH hits'] #TODO - add min and max formula weigth columns
280 280
281 _save_data(enriched_data, headers, output_result) 281 _save_data(enriched_data, headers, output_result)
282 282
283 seconds_end = int(round(time.time())) 283 seconds_end = int(round(time.time()))
284 print "Took " + str(seconds_end - seconds_start) + " seconds" 284 print "Took " + str(seconds_end - seconds_start) + " seconds"