OEDesignUnitSplitOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OEDesignUnitSplitOptions

This class stores the optional parameter sets for design unit building for use in the OEMakeDesignUnitOptions function.

Constructors

OEDesignUnitSplitOptions()=default
OEDesignUnitSplitOptions(const OEDesignUnitSplitOptions &)=default

Default and copy constructor that constructs a OEDesignUnitSplitOptions object.

operator=

OEDesignUnitSplitOptions &operator=(const OEDesignUnitSplitOptions &)=default

Assignment operator.

AddCofactorCode

void AddCofactorCode(const std::string argValue)

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

AddExcipientCode

void AddExcipientCode(const std::string argValue)

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

ClearCofactorCodes

void ClearCofactorCodes()

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

ClearExcipientCodes

void ClearExcipientCodes()

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

GetAlternateLocationHandling

unsigned GetAlternateLocationHandling() const

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

GetCofactorCodes

std::vector<std::string> &GetCofactorCodes()
const std::vector<std::string> &GetCofactorCodes() const

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

GetExcipientCodes

std::vector<std::string> &GetExcipientCodes()
const std::vector<std::string> &GetExcipientCodes() const

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

GetMakePackingResidues

bool GetMakePackingResidues() const

Returns the boolean whether or not to make packing residues.

GetMaxLigAtoms

unsigned GetMaxLigAtoms() const

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

GetMaxLigResidues

unsigned GetMaxLigResidues() const

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

GetMaxSystemAtoms

unsigned GetMaxSystemAtoms() const

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

GetMinLigAtoms

unsigned GetMinLigAtoms() const

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

GetTargetComponentID

unsigned GetTargetComponentID() const

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

SetAlternateLocationHandling

void SetAlternateLocationHandling(unsigned altLocHandling)

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

SetCofactorCodes

void SetCofactorCodes(const std::vector<std::string> &argValue)

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

SetExcipientCodes

void SetExcipientCodes(const std::vector<std::string> &argValue)

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

SetMakePackingResidues

void SetMakePackingResidues(bool makePackingResidues)

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

SetMaxLigAtoms

void SetMaxLigAtoms(unsigned maxLigAtoms)

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

SetMaxLigResidues

void SetMaxLigResidues(unsigned maxLigResidues)

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

SetMaxSystemAtoms

void SetMaxSystemAtoms(unsigned maxSystemAtoms)

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

SetMinLigAtoms

void SetMinLigAtoms(unsigned minLigAtoms)

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

SetTargetComponentID

void SetTargetComponentID(unsigned targetCompID)

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