Change interface_analyzer.py to allow interface specification#8
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FriederikeReinhardt wants to merge 2 commits into
Open
Change interface_analyzer.py to allow interface specification#8FriederikeReinhardt wants to merge 2 commits into
FriederikeReinhardt wants to merge 2 commits into
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So far, interface_analyzer.py simply renamed all target chains to "A" and all binder chains to "B" and renumbered corresponding residues for the Rosetta calculations. This was necessary because Rosetta doesn't allow poses with > 3 chains, so this relabeling/renumbering allowed interface calculations for e.g. targets with multiple chains.
In this updated version of the script, one can provide a specific interface such as e.g. set_int = "A,B_C" to analyze the interface of a single binder (C) and two target chains (A,B). As set_int=None by default, this remains backwards compatible and was tested with the current binder design pipeline (main.py, without providing a specific interface).