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use first chain in PDB file as default
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JudeWells committed Aug 28, 2024
1 parent 9254474 commit 53abfe6
Showing 1 changed file with 4 additions and 2 deletions.
6 changes: 4 additions & 2 deletions get_predictions.py
Original file line number Diff line number Diff line change
Expand Up @@ -229,9 +229,11 @@ def get_csv_writer(file_pointer):

def main(args):
outer_save_dir = args.save_dir
pdb_chain_id = 'A'
if args.use_first_chain:
# use the first chain in the PDB file
pdb_chain_id = None
else:
pdb_chain_id = 'A'

input_method = get_input_method(args)
model = load_model(
Expand Down Expand Up @@ -327,7 +329,7 @@ def parse_args():
'it will be removed')
parser.add_argument('--pymol_visual', dest='pymol_visual', action='store_true',
help='whether to generate pymol images')
parser.add_argument('--use_first_chain', default=False, action="store_true", help='use the first chain in the structure (rather than "A")')
parser.add_argument('--use_first_chain', default=True, action="store_true", help='use the first chain in the structure (rather than "A")')

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get_predictions.py:332:121: E501 Line too long (142 > 120 characters)
parser.add_argument('--renumber_pdbs', default=False, action="store_true", help='renumber pdb files')

args = parser.parse_args()
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