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autobox config should not have center #49

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autobox config should not have center #49

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alperyilmaz
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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

@alperyilmaz
autobox config should not have center
cbccfb1 
center values should come from `docked-ligand-file`
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@alperyilmaz