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Commit 4f4f2ef

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author
Oliver Scott
committed
script SMILES supplier bug fix
1 parent 7c67686 commit 4f4f2ef

1 file changed

Lines changed: 6 additions & 6 deletions

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scaffoldgraph/scripts/generate.py

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -37,9 +37,9 @@ def network_cli(args):
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fmt = file_format(args.input)
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start = time.time()
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if fmt == 'SDF':
40-
sg = ScaffoldNetwork.from_sdf(args.input, args.max_rings, progress=args.silent is False)
40+
sg = ScaffoldNetwork.from_sdf(args.input, ring_cutoff=args.max_rings, progress=args.silent is False)
4141
elif fmt == 'SMI':
42-
sg = ScaffoldNetwork.from_smiles_file(args.input, args.max_rings, progress=args.silent is False)
42+
sg = ScaffoldNetwork.from_smiles_file(args.input, ring_cutoff=args.max_rings, progress=args.silent is False)
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else:
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raise ValueError('input file format not currently supported')
4545

@@ -61,9 +61,9 @@ def hiers_cli(args):
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fmt = file_format(args.input)
6262
start = time.time()
6363
if fmt == 'SDF':
64-
sg = HierS.from_sdf(args.input, args.max_rings, progress=args.silent is False)
64+
sg = HierS.from_sdf(args.input, ring_cutoff=args.max_rings, progress=args.silent is False)
6565
elif fmt == 'SMI':
66-
sg = HierS.from_smiles_file(args.input, args.max_rings, progress=args.silent is False)
66+
sg = HierS.from_smiles_file(args.input, ring_cutoff=args.max_rings, progress=args.silent is False)
6767
else:
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raise ValueError('input file format not currently supported')
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@@ -85,9 +85,9 @@ def tree_cli(args):
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fmt = file_format(args.input)
8686
start = time.time()
8787
if fmt == 'SDF':
88-
sg = ScaffoldTree.from_sdf(args.input, args.max_rings, progress=args.silent is False)
88+
sg = ScaffoldTree.from_sdf(args.input, ring_cutoff=args.max_rings, progress=args.silent is False)
8989
elif fmt == 'SMI':
90-
sg = ScaffoldTree.from_smiles_file(args.input, args.max_rings, progress=args.silent is False)
90+
sg = ScaffoldTree.from_smiles_file(args.input, ring_cutoff=args.max_rings, progress=args.silent is False)
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else:
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raise ValueError('input file format not currently supported')
9393

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