Skip to content

fix: box_size needs to be defined because it is required #482

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

Merged
diogomart merged 1 commit into from
Jul 8, 2026
Merged

fix: box_size needs to be defined because it is required #482

Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
14 changes: 9 additions & 5 deletions meeko/cli/mk_prepare_receptor.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -442,6 +442,7 @@ def main():
sys.exit(2)
delete_bad_res = args.allow_bad_res or args.delete_bad_res


if args.wanted_altloc is None:
wanted_altloc = None
else:
Expand Down Expand Up @@ -614,11 +615,14 @@ def main():
print("Error: --delete_bad_res_from_box_radius requires --box_center/--box_size or --box_enveloping.", file=sys.stderr)
sys.exit(2)

if args.box_center:
box_center = args.box_center
box_size = args.box_size
else:
box_center, box_size = getBoxFromFile(args.box_enveloping, args.padding)
if args.box_center:
box_center = args.box_center
box_size = args.box_size
elif args.box_enveloping:
box_center, box_size = getBoxFromFile(args.box_enveloping, args.padding)
else:
box_center = None
box_size = None

# initialize MoleculePreparation with config
mk_prep = MoleculePreparation.from_config(mk_config)
Expand Down
Loading