par = Parameters(os.path.join(args.wfolder, 'resources', 'par.par'), fsource='dict', how='to_dict', multiple=False) fg = Parameters(os.path.join(args.wfolder, 'resources', 'fg.par'), fsource='list', how='to_list', multiple=True) reaction = Parameters(os.path.join(args.wfolder, 'resources', 'reaction.par'), fsource='list', how='to_list', multiple=True) enum_reaction = Parameters(os.path.join(args.wfolder, 'resources', 'enum_reaction.par'), fsource='list', how='to_list', multiple=True) deprotection = Parameters(os.path.join(args.wfolder, 'resources', 'deprotection.par'), fsource='list', how='to_list', multiple=True) enum_deprotection = Parameters(os.path.join(args.wfolder, 'resources', 'enum_deprotection.par'), fsource='list', how='to_list', multiple=True) headpieces = Parameters(os.path.join(args.wfolder, 'resources', 'headpieces.par'), fsource='list', how='to_list', multiple=True) token = '_'.join([path.par['Database_Run'], path.par['run']]) log = Logger(os.path.join(args.wfolder, 'logs', token + '_e_designer.log')) log.update(version) log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'path.par'), 'path parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'par.par'), 'par parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'fg.par'), 'fg parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'reaction.par'), 'reaction parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'enum_reaction.par'), 'enum_reaction parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'deprotection.par'), 'deprotection parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'enum_deprotection.par'), 'enum_deprotection parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'headpieces.par'), 'headpieces parameters') for item in [path, par, fg, reaction, enum_reaction, deprotection, enum_deprotection, headpieces]: if item.success is None: error_found = True log.update(' Error(s) found while reading parameters: ' + item.path) for error in item.errors: log.update(' ' + error)
multiple=True) calcfg = Parameters(os.path.join(args.wfolder, 'resources', 'calcfg.par'), fsource='list', how='to_list', multiple=True) antifg = Parameters(os.path.join(args.wfolder, 'resources', 'antifg.par'), fsource='list', how='to_list', multiple=True) headpieces = Parameters(os.path.join(args.wfolder, 'resources', 'headpieces.par'), fsource='list', how='to_list', multiple=True) log.update(version) log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'db.par'), 'db parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'par.par'), 'par parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'fg.par'), 'fg parameters') log.insert_file_in_log( os.path.join(args.wfolder, 'resources', 'calcfg.par'), 'calcfg parameters') log.insert_file_in_log( os.path.join(args.wfolder, 'resources', 'antifg.par'), 'antifg parameters') log.insert_file_in_log( os.path.join(args.wfolder, 'resources', 'headpieces.par'), 'headpieces parameters') desalter = SmilesDesalter() calculator = MolPropertyCalculator()
multiple=False) reaction = Parameters(os.path.join(args.wfolder, 'resources', 'reaction.par'), fsource='list', how='to_list', multiple=True) deprotection = Parameters(os.path.join(args.wfolder, 'resources', 'deprotection.par'), fsource='list', how='to_list', multiple=True) token = '_'.join([path.par['Database_Run'], path.par['run']]) log = Logger( os.path.join(args.wfolder, 'logs', token + '_lib_designer.log')) log.update(version) log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'path.par'), 'path parameters') log.insert_file_in_log(os.path.join(args.wfolder, 'resources', 'par.par'), 'par parameters') log.insert_file_in_log( os.path.join(args.wfolder, 'resources', 'reaction.par'), 'reaction parameters') log.insert_file_in_log( os.path.join(args.wfolder, 'resources', 'deprotection.par'), 'deprotection parameters') for item in [path, par, reaction, deprotection]: if item.success is None: error_found = True log.update(' Error(s) found while reading parameters: ' + item.path) for error in item.errors: log.update(' ' + error)