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Fix frag_utils.compute_distance_and_angle #8

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Fix frag_utils.compute_distance_and_angle #8

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3f64e40
fix compute_distance_and_angle
rkakamilan Nov 6, 2022
be78770
fix compute_distance_and_angle
rkakamilan Nov 6, 2022
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3 changes: 2 additions & 1 deletion analysis/frag_utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -354,7 +354,8 @@ def compute_distance_and_angle(mol, smi_linker, smi_frags):
frags_matches = list(mol.GetSubstructMatches(qfrag, uniquify=False))
qlinker = Chem.AdjustQueryProperties(linker,qp)
linker_matches = list(mol.GetSubstructMatches(qlinker, uniquify=False))

if len(linker_matches) == 0:
linker_matches = [()]
# Loop over matches
for frag_match, linker_match in product(frags_matches, linker_matches):
# Check if match
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3 changes: 2 additions & 1 deletion data/frag_utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -352,7 +352,8 @@ def compute_distance_and_angle(mol, smi_linker, smi_frags):
frags_matches = list(mol.GetSubstructMatches(qfrag, uniquify=False))
qlinker = Chem.AdjustQueryProperties(linker,qp)
linker_matches = list(mol.GetSubstructMatches(qlinker, uniquify=False))

if len(linker_matches) == 0:
linker_matches = [()]
# Loop over matches
for frag_match, linker_match in product(frags_matches, linker_matches):
# Check if match
Expand Down