ost.bindings.dockq Namespace Reference

Data Structures
class	DockQResult

Functions
	_Setup (mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2)
	DockQ (dockq_exec, mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2)

Function Documentation

_Setup()

_Setup (   mdl,   ref,   mdl_ch1,   mdl_ch2,   ref_ch1,   ref_ch2  )

protected

 Performs parameter checks and dumps files for DockQ

In case of dimeric interfaces the respective chains are selected from
mdl/trg, renamed to A/B and dumped to disk.

In case of interfaces with more chains involved, we simply select the
specified chains and do no renaming before dumping to disk.

Definition at line 10 of file dockq.py.

DockQ()

DockQ	(		dockq_exec,
			mdl,
			ref,
			mdl_ch1,
			mdl_ch2,
			ref_ch1,
			ref_ch2
	)

 Computes DockQ for specified interface 

DockQ is available from https://github.com/bjornwallner/DockQ - 
For this binding to work, DockQ must be properly installed and its
dependencies must be available (numpy, Biopython).

:param dockq_exec: Path to DockQ.py script from DockQ repository
:type dockq_exec: :class:`str`
:param mdl: Model structure
:type mdl: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
:param ref: Reference structure, i.e. native structure
:type ref: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
:param mdl_ch1: Specifies chain(s) in model constituting first part of
                interface
:type mdl_ch1: :class:`str`/:class:`list` of :class:`str`
:param mdl_ch2: Specifies chain(s) in model constituting second part of
                interface
:type mdl_ch2: :class:`str`/:class:`list` of :class:`str`
:param ref_ch1: ref equivalent of mdl_ch1
:type ref_ch1: :class:`str`/:class:`list` of :class:`str`
:param ref_ch2: ref equivalent of mdl_ch2
:type ref_ch2: :class:`str`/:class:`list` of :class:`str`
:returns: Result object of type :class:`DockQResult`

Definition at line 224 of file dockq.py.