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)