OESpruceFilter

Attention

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

Note

Note: We strongly recommend running OESpruceFilter for standardization and filtering prior to running the design unit preparation.

class OESpruceFilter

This class performs standardization and quality filtering on a biomolecular structure prior to design unit preparation with OEMakeDesignUnit or OEMakeDesignUnits. Checks include residue name validity, residue states, covalent bonds to metals, and crystal symmetry.

See also

• OESpruceFilterOptions class.

• OEMakeDesignUnit function.

• OEMakeBioDesignUnit function.

Constructors

OESpruceFilter()
OESpruceFilter(const OESpruceFilterOptions&,
               const OEMakeDesignUnitOptions&)

Constructor for spruce filter given the specified options class. If no OESpruceFilterOptions and OEMakeDesignUnitOptions are passed in as fopts and DUOpts, then the default options class will be passed into the constructor.

See also

• OESpruceFilterOptions class

• OEMakeDesignUnitOptions class

OESpruceFilter(const OESpruceFilter& rhs)

Copy constructor.

StandardizeAndFilter

unsigned StandardizeAndFilter(OEChem::OEMolBase& mol,
                              const OESystem::OESkewGrid& eDensGrid,
                              const OEStructureMetadata& mdata = OEStructureMetadata())

Returns a code which indicates the issues that are detected for this structure

GetMessages

std::string GetMessages(const unsigned errorTypes = OESpruceFilterIssueCodes::ALL)

Returns the error message according to the provided error code

GetAtoms

OESystem::OEIterBase<OEChem::OEAtomBase>* GetAtoms(const unsigned errorTypes = OESpruceFilterIssueCodes::ALL)

Returns the problematic atoms that have the issues indicated by the input error code