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update how default message is update in argparse
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enordquist committed Dec 10, 2024
1 parent ea238e2 commit 8942d29
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2 changes: 1 addition & 1 deletion mcs_align.py
Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,7 @@
parser = argparse.ArgumentParser(prog='mcs_align.py', description='This script performs Maximum Common Substructure Alignment of warhead to ref_ligands, using the MCS to assign the coordinates of ref_ligands to warhead, and falling back on RMSD rigid alignment if MCS Alignment fails.')
parser.add_argument('-w', '--warhead', required=True, help='Warhead or fragment common among ref_ligands, single ligand in sdf/mol format')
parser.add_argument('-r', '--ref_ligands', required=True, help='Ref coordinates for alignment containing warhead, can be multiple ligands in sdf format')
parser.add_argument('-o', '--output', default='output.sdf', help='output filename; default = output.sdf')
parser.add_argument('-o', '--output', default='output.sdf', help='output filename; default = %(default)s')
args = parser.parse_args()

# Load the molecules from input files
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