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(const OESpruceFilterOptions &)=default

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

operator=

OESpruceFilterOptions &operator=(const OESpruceFilterOptions &)=default

Assignment operator.

GetFixBondOrder

bool GetFixBondOrder() const

Returns the boolean whether or not to fix incorrect bond order.If FixBondOrders is set to true, spruce filter will automatically delete partial sidechains. If the sidechain atoms are not properly connected, spruce filter will reassign the bond orders.

SetFixBondOrder

void SetFixBondOrder(bool FixBondOrder)

Sets the boolean of whether or not to fix incorrect bond order.

GetFixNames

bool GetFixNames() const

Returns the boolean whether or not to fix incorrect names for all components. If FixNames is set to true, spruce filter function will rename ligand name “UNL” to “LIG”; residue name “NMA” to “NME”. Spruce filter will fail if residue has name “UNK”.

SetFixNames

void SetFixNames(bool FixNames)

Sets the boolean of whether or not to fix incorrect names for all components.

GetFixBondsToMetals

bool GetFixBondsToMetals() const

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.

SetFixBondsToMetals

void SetFixBondsToMetals(bool FixBondOrder)

Sets the boolean of whether or not to fix covalent bonds to metals

GetFixBackboneAtoms

bool GetFixBackboneAtoms() const

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.

SetFixBackboneAtoms

void SetFixBackboneAtoms(bool FixBackboneAtoms)

Sets the boolean of whether or not to fix incorrect backbone atoms

GetDeleteFloatingRes

bool GetDeleteFloatingRes() const

Returns the boolean whether or not to delete floating residues

SetDeleteFloatingRes

void SetDeleteFloatingRes(bool DeleteFloatingRes)

Sets the boolean of whether or not to delete floating residues

GetFixLigandState

bool GetFixLigandState() const

Returns the boolean whether or not to fix ligand states

SetFixLigandState

void SetFixLigandState(bool FixLigandState)

Sets the boolean of whether or not to fix ligand states