Skip to content

Fix frag_utils.compute_distance_and_angle #8

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
rkakamilan wants to merge 2 commits into
base: master
Choose a base branch
from
Open

Fix frag_utils.compute_distance_and_angle #8

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
3f64e40
fix compute_distance_and_angle
rkakamilan Nov 6, 2022
be78770
fix compute_distance_and_angle
rkakamilan Nov 6, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
3 changes: 2 additions & 1 deletion analysis/frag_utils.py
View file
Open in desktop
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
Expand Down
3 changes: 2 additions & 1 deletion data/frag_utils.py
View file
Open in desktop
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