CustomCompound Class Reference

Public Member Functions
	__init__ (self, atom_names)

Static Public Member Functions
	FromResidue (res)

Data Fields
	atom_names

Detailed Description

 Defines atoms for custom compounds

LDDT requires the reference atoms of a compound which are typically
extracted from a :class:`ost.conop.CompoundLib`. This lightweight
container allows to handle arbitrary compounds which are not
necessarily in the compound library.

:param atom_names: Names of atoms of custom compound
:type atom_names: :class:`list` of :class:`str`

Definition at line 39 of file lddt.py.

Constructor & Destructor Documentation

__init__()

__init__	(		self,
			atom_names
	)

Definition at line 50 of file lddt.py.

Member Function Documentation

FromResidue()

FromResidue (   res )

static

 Construct custom compound from residue

:param res: Residue from which reference atom names are extracted,
            hydrogen/deuterium atoms are filtered out
:type res: :class:`ost.mol.ResidueView`/:class:`ost.mol.ResidueHandle`
:returns: :class:`CustomCompound`

Definition at line 54 of file lddt.py.

Field Documentation

atom_names

atom_names

Definition at line 51 of file lddt.py.

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The documentation for this class was generated from the following file:

• build-dev/stage/lib64/python3.11/site-packages/ost/mol/alg/lddt.py