OEDesignUnitSplitOptions¶

Attention

This is a preliminary API until Fall 2020 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.

void AddCofactorCode(const std::string argValue)


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

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.