autobox config should not have center

[alperyilmaz]

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