OEIridiumData¶

Attention

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

class OEIridiumData

This class contains the Iridium category [Warren-2012], metrics required for categorization, and a methods to determine the Iridium category itself.

Constructors¶

OEIridiumData()
OEIridiumData(const OEIridiumData &rhs)

Default and copy constructor.

operator=¶

OEIridiumData &operator=(const OEIridiumData &rhs)

Assignment operator.

operator bool¶

operator bool() const

Returns whether the OEIridiumData object is valid.

Clear¶

void Clear()

Resets the OEIridiumData object to its initial state.

DetermineCategory¶

void DetermineCategory()

This function uses the internally stored metrics to determine the Iridium category.

GetAltConfs¶

bool GetAltConfs() const

Returns whether or not alternative conformations exist for this structure.

GetAsDensity¶

double GetAsDensity() const

Returns the active site density coverage (0 to 1).

GetCategory¶

unsigned GetCategory() const

Returns the Iridium category from the OEIridiumCategory namespace.

GetDPI¶

double GetDPI() const

Returns the diffraction-component precision index (DPI) value.

GetExcipients¶

bool GetExcipients() const

Returns whether or not excipients have interactions with the ligand.

GetHasMTZ¶

bool GetHasMTZ() const

Returns whether or not an MTZ file exists for this structure.

GetIrrationalRFree¶

bool GetIrrationalRFree() const

Returns the irrational Rfree value.

GetLigandDensity¶

double GetLigandDensity() const

Returns the ligand density coverage (0 to 1).

GetPackingResidues¶

bool GetPackingResidues() const

Returns whether or not packing residues make interactions with the ligand.

GetPartOccupancyLigand¶

bool GetPartOccupancyLigand() const

Returns whether or not the ligand has partial occupancy.

GetPartOccupancyProtein¶

bool GetPartOccupancyProtein() const

Returns whether or not the protein has partial occupancy.

GetPossibleCovalent¶

bool GetPossibleCovalent() const

Returns whether or not potential but unperceived covalent interaction can be found in the active site.

GetRFree¶

double GetRFree() const

Returns the Rfree value.

GetResolution¶

double GetResolution() const

Returns the resolution of the crystal structure.

SetAltConfs¶

bool SetAltConfs(bool altConfs)

Sets whether or not alternative conformations exist for this structure.

SetAsDensity¶

bool SetAsDensity(double asDensity)

Sets the active site density coverage.

SetCategory¶

bool SetCategory(unsigned category)

Sets the Iridium category from a value in the OEIridiumCategory namespace.

SetDPI¶

bool SetDPI(double dpi)

Sets the diffraction-component precision index (DPI) value.

SetExcipients¶

bool SetExcipients(bool excipients)

Sets whether or not excipients have interactions with the ligand.

SetHasMTZ¶

bool SetHasMTZ(bool hasMTZ)

Sets whether or not an MTZ file exists for this structure.

SetIrrationalRFree¶

bool SetIrrationalRFree(bool irrationalRFree)

Sets the irrational Rfree value.

SetLigandDensity¶

bool SetLigandDensity(double ligandDensity)

Sets the ligand density coverage (0 to 1).

SetPackingResidues¶

bool SetPackingResidues(bool packingResidues)

Sets whether or not packing residues make interactions with the ligand.

SetPartOccupancyLigand¶

bool SetPartOccupancyLigand(bool partOccupancyLigand)

Sets whether or not the ligand has partial occupancy.

SetPartOccupancyProtein¶

bool SetPartOccupancyProtein(bool partOccupancyProtein)

Sets whether or not the protein has partial occupancy.

SetPossibleCovalent¶

bool SetPossibleCovalent(bool possibleCovalent)

Sets whether or not potential but unperceived covalent interaction can be found in the active site.

SetRFree¶

bool SetRFree(double rFree)

Sets the Rfree value.

SetResolution¶

bool SetResolution(double resolution)

Sets the resolution of the crystal structure.