OESpruceFilterOptions

Attention

This API is currently available in C++ and Python.

The OESpruceFilterOptions class holds options classes that are used for structural checks. Default constructing this options class, constructs all the necessary options classes, which can then be accessed and modified. This class stores the optional parameter sets for use in the OEMakeDesignUnits and OEMakeDesignUnit functions.

Constructors

OESpruceFilterOptions() -> OESpruceFilterOptions
OESpruceFilterOptions(arg2: OESpruceFilterOptions) -> OESpruceFilterOptions

Default, copy, and advanced constructor that constructs a OESpruceFilterOptions object.

GetDeleteFloatingRes

GetDeleteFloatingRes() -> bool

Returns the boolean whether or not to delete floating residues

GetFixBackboneAtoms

GetFixBackboneAtoms() -> bool

Returns the boolean whether or not to fix incorrect backbone atoms. If FixBackboneAtoms is set to true, spruce filter will delete incorrect partial backbone atoms.

GetFixBondsToMetals

GetFixBondsToMetals() -> bool

Returns the boolean whether or not to fix covalent bonds to metals. If FixBondsToMetals option is set to true, spruce filter function will set bond order of the incorrect covalent bonds to metals to 0.

GetFixChainIDs

GetFixChainIDs() -> bool

Returns the boolean whether or not to fix chain IDs. If FixChainIDs is set to true, spruce filter will assign incorrect chain IDs based on structural context.

GetFixInvalidCovalentBonds

GetFixInvalidCovalentBonds() -> bool

Returns the boolean of whether or not to fix covalent bond structure. If FixInvalidCovalentBonds option is set to true, bonds deemed invalid will be deleted or flagged, depending on whether structural modifications are allowed.

GetFixNames

GetFixNames() -> bool

Returns the boolean whether or not to fix incorrect names for all components. If FixNames is set to true, spruce filter function will rename ligands named “UNL” to “LIG” and residues named “NMA” will change to “NME” with CA atoms renamed to “CH3”. Spruce filter will fail if residue has name “UNK”.

GetFixResStates

GetFixResStates() -> bool

Returns the boolean of whether or not to fix protein residue states

SetDeleteFloatingRes
SetDeleteFloatingRes(value: bool) -> bool
Sets the boolean of whether or not to delete floating residues

SetFixBackboneAtoms
SetFixBackboneAtoms(value: bool) -> bool
Sets the boolean of whether or not to fix incorrect backbone atoms

SetFixBondsToMetals
SetFixBondsToMetals(value: bool) -> bool
Sets the boolean of whether or not to fix covalent bonds to metals

SetFixChainIDs
SetFixChainIDs(value: bool) -> bool
Sets the boolean of whether or not to fix fix chainIDs

SetFixInvalidCovalentBonds
SetFixInvalidCovalentBonds(value: bool) -> bool
Returns the boolean of whether or not to fix covalent bond structure

SetFixNames
SetFixNames(value: bool) -> bool
Sets the boolean of whether or not to fix incorrect names for all components.

SetFixResStates
SetFixResStates(value: bool) -> bool
Sets the boolean of whether or not to fix protein residue states