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OESuperpositionOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

class OESuperpositionOptions

This class represents OESuperpositionOptions that sets the optional parameters for structural superposition using the OEStructuralSuperposition class.

Constructors

OESuperpositionOptions()

Default constructor.

OESuperpositionOptions(const OESuperpositionOptions &rhs)

Copy constructor.

operator=

OESuperpositionOptions &operator=(const OESuperpositionOptions &argOpts)

Assignment operator.

AddSiteResidue

void AddSiteResidue(const std::string &argSiteResidue)

Add a single site residue for OESuperpositionType.Site -based superpositions based on a site-specific string that takes the form: <residue name>:<residue number>:<insertion code>:<chain id>.

ClearLigandConstraints

void ClearLigandConstraints()

Clear the stored ligand constraints, if they exist.

ClearSiteResidues

void ClearSiteResidues()

Remove any existing site residues from the OESuperpositionOptions object that would be used in the OESuperpositionType.Site -based superposition calculations.

GetDist

double GetDist() const

Get the cutoff distance used in the nearest neighbors calculation for the site residue constraints (default = 5.0 Angstroms) for OESuperpositionType.Site -based superpositions.

GetLigandConstraints

void GetLigandConstraints(OEChem::OEMolBase& refLig, OEChem::OEMolBase& fitLig) const

Returns by reference the reference and fit ligand constraints that are stored.

GetSiteResidues

std::vector<std::string> GetSiteResidues() const

Get the site residues used in the OESuperpositionType.Site -based calculation.

GetSuperpositionType

unsigned GetSuperpositionType() const

Get the type of superposition to be performed. Types are given from the constants given in OESuperpositionType. The default type is OESuperpositionType.Default.

HasLigandConstraints

bool HasLigandConstraints() const

Returns whether or not ligand constraints have been set.

SetDist

void SetDist(double argDist)

Set the cutoff distance used in the nearest neighbors calculation for the site residue constraints for OESuperpositionType.Site -based superpositions.

SetLigandConstraints

void SetLigandConstraints(const OEChem::OEMolBase& refLig, const OEChem::OEMolBase& fitLig)

Sets the ligand constraints that will be used for the superposition.

SetSiteResidues

void SetSiteResidues(const std::vector<std::string> &argSiteResidues)

Set all site residues at once for OESuperpositionType.Site -based superpositions using a string vector, where each string takes the form <residue name>:<residue number>:<insertion code>:<chain id>.

SetSuperpositionType

bool SetSuperpositionType(unsigned type)

Set the type of superposition to be performed. Types are taken from the constants given in OESuperpositionType.