OEDesignUnitSplitOptions

Attention

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

class OEDesignUnitSplitOptions : public OESystem::OEOptions

This class stores the optional parameter sets for splitting a structure into design unit components for use in the OEMakeDesignUnitOptions class.

Constructors

OEDesignUnitSplitOptions() -> OEDesignUnitSplitOptions
OEDesignUnitSplitOptions(arg2: OEDesignUnitSplitOptions) -> OEDesignUnitSplitOptions

Default and copy constructor that constructs a OEDesignUnitSplitOptions object.

AddCofactorCode

AddCofactorCode(addCode: str) -> None

Explicitly sets the name of the molecule(s) to be considered a cofactor.

AddExcipientCode

AddExcipientCode(addCode: str) -> None

Explicitly sets the name of the molecule(s) to be considered an excipient.

AddLipidCode

AddLipidCode(addCode: str) -> None

Explicitly sets the name of the molecule(s) to be considered an lipid.

ClearCofactorCodes

ClearCofactorCodes() -> None

Removes the name(s) of the molecules considered to be cofactors.

ClearExcipientCodes

ClearExcipientCodes() -> None

Removes the name(s) of the molecules considered to be excipients.

ClearLipidCodes

ClearLipidCodes() -> None

Removes the name(s) of the molecules considered to be lipids.

GetAlternateLocationHandling

GetAlternateLocationHandling() -> int

Returns the value of the alternate location handling mode, which is given by the OEAlternateLocationOption namespace.

GetCofactorCodes

GetCofactorCodes() -> OEStringVector

Returns a reference to the vector of the name(s) of the molecule(s) considered to be cofactors.

GetExcipientCodes

GetExcipientCodes() -> OEStringVector

Returns a reference to the stored vector of strings representing names of molecules that should be considered excipients.

GetLipidCodes

GetLipidCodes() -> OEStringVector

Returns a reference to the stored vector of strings representing names of molecules that should be considered lipids.

GetMakePackingResidues

GetMakePackingResidues() -> bool

Returns the boolean whether or not to make packing residues.

GetMaxLigAtoms

GetMaxLigAtoms() -> int

Returns the maximum number of atoms for a molecule to still be considered a ligand.

GetMaxLigResidues

GetMaxLigResidues() -> int

Returns the maximum number of residues for a molecule to still be considered a ligand.

GetMaxSystemAtoms

GetMaxSystemAtoms() -> int

Returns the maximum number of atoms for a system to be split.

GetMinLigAtoms

GetMinLigAtoms() -> int

Returns the minimum number of atoms for a molecule to still be considered a ligand.

GetTargetComponentID

GetTargetComponentID() -> int

Returns the constant of the target component, which is taken from the OEDesignUnitComponents namespace.

SetAlternateLocationHandling

SetAlternateLocationHandling(value: int) -> bool

Sets the constant that controls how alternate location enumeration will be handled, which is taken from the OEAlternateLocationOption namespace.

SetCofactorCodes

SetCofactorCodes(value: OEStringVector) -> bool

Sets the vector of strings representing names of molecules that should be considered cofactors.

SetExcipientCodes

SetExcipientCodes(value: OEStringVector) -> bool

Sets the vector of strings representing names of molecules that should be considered excipients.

SetLipidCodes

SetLipidCodes(value: OEStringVector) -> bool

Sets the vector of strings representing names of molecules that should be considered lipids.

SetMakePackingResidues

SetMakePackingResidues(value: bool) -> bool

Sets the boolean of whether or not to make a packing residue component.

SetMaxLigAtoms

SetMaxLigAtoms(value: int) -> bool

Sets the maximum number of atoms for a molecule to be considered a ligand.

SetMaxLigResidues

SetMaxLigResidues(value: int) -> bool

Sets the maximum number of residues for a molecule to be considered a ligand.

SetMaxSystemAtoms

SetMaxSystemAtoms(value: int) -> bool

Sets the maximum number of atoms for a system to be split.

SetMinLigAtoms

SetMinLigAtoms(value: int) -> bool

Sets the minimum number of atoms for a molecule to be considered a ligand.

SetTargetComponentID

SetTargetComponentID(value: int) -> bool

Sets the constant of the target component, which is taken from the OEDesignUnitComponents namespace.