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.
See also
Categorization section in OESpruce TK
OECalculateDPIfunctionOEStructureQuality class
OEDrawIridiumDatafunction in Grapheme TK to visualize information stored in an OEIridiumData object
hover cursor over graph
Example of visualizing OEIridiumData
Default and copy constructor. Returns whether the OEIridiumData object is valid. Resets the OEIridiumData object to its initial state. This function uses the internally stored metrics to determine
the Iridium category. See also Categorization section in OESpruce TK Returns whether or not alternative conformations exist for this structure. Returns the active site density coverage (0 to 1). Returns the Iridium category from the
Returns the diffraction-component precision index (DPI) value. Returns whether or not excipients have interactions with the ligand. Returns whether or not an MTZ file exists for this structure. Returns the irrational Rfree value. Returns the ligand density coverage (0 to 1). Returns whether or not packing residues make interactions with the ligand. Returns whether or not the ligand has partial occupancy. Returns whether or not the protein has partial occupancy. Returns whether or not potential but unperceived covalent
interaction can be found in the active site. Returns the Rfree value. Returns the resolution of the crystal structure. Sets whether or not alternative conformations exist for this structure. Sets the active site density coverage. Sets the Iridium category from a value in the
Sets the diffraction-component precision index (DPI) value. Sets whether or not excipients have interactions with the ligand. Sets whether or not an MTZ file exists for this structure. Sets the irrational Rfree value. Sets the ligand density coverage (0 to 1). Sets whether or not packing residues make interactions with the ligand. Sets whether or not the ligand has partial occupancy. Sets whether or not the protein has partial occupancy. Sets whether or not potential but unperceived covalent
interaction can be found in the active site. Sets the Rfree value. Sets the resolution of the crystal structure.Constructors
OEIridiumData() -> OEIridiumData
OEIridiumData(rhs: OEIridiumData) -> OEIridiumData
operator bool
IsValid() -> bool
Clear
Clear() -> None
DetermineCategory
DetermineCategory() -> None
OEIridiumCategory namespaceGetAltConfs
GetAltConfs() -> bool
GetAsDensity
GetAsDensity() -> float
GetCategory
GetCategory() -> int
OEIridiumCategory namespace.GetDPI
GetDPI() -> float
GetExcipients
GetExcipients() -> bool
GetHasMTZ
GetHasMTZ() -> bool
GetIrrationalRfree
GetIrrationalRfree() -> bool
GetLigandDensity
GetLigandDensity() -> float
GetPackingResidues
GetPackingResidues() -> bool
GetPartOccupancyLigand
GetPartOccupancyLigand() -> bool
GetPartOccupancyProtein
GetPartOccupancyProtein() -> bool
GetPossibleCovalent
GetPossibleCovalent() -> bool
GetRFree
GetRFree() -> float
GetResolution
GetResolution() -> float
SetAltConfs
SetAltConfs(altConfs: bool) -> bool
SetAsDensity
SetAsDensity(asDensity: float) -> bool
SetCategory
SetCategory(category: int) -> bool
OEIridiumCategory namespace.SetDPI
SetDPI(dpi: float) -> bool
SetExcipients
SetExcipients(excipients: bool) -> bool
SetHasMTZ
SetHasMTZ(hasMTZ: bool) -> bool
SetIrrationalRfree
SetIrrationalRfree(irrationalRfree: bool) -> bool
SetLigandDensity
SetLigandDensity(ligandDensity: float) -> bool
SetPackingResidues
SetPackingResidues(packingResidues: bool) -> bool
SetPartOccupancyLigand
SetPartOccupancyLigand(partOccupancyLigand: bool) -> bool
SetPartOccupancyProtein
SetPartOccupancyProtein(partOccupancyProtein: bool) -> bool
SetPossibleCovalent
SetPossibleCovalent(possibleCovalent: bool) -> bool
SetRFree
SetRFree(rFree: float) -> bool
SetResolution
SetResolution(resolution: float) -> bool