pyscreener
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autobox config should not have center
center values should come from docked-ligand-file
Description
autobox config file contains center
values which prevents autobox function to kick in.
Example / Current workflow
current autobox contains center value thus minimum bounding box around the ligand is not calculated.
Bugfix / Desired workflow
After removing the center
line, I get the message Autoboxed ligand from...
showing that autobox()
function is called successfully.
Questions
Relevant issues
checklist
- [ ] (if appropriate) unit tests added:
pytest
Status
- [ ] Ready to go