OESpruceFilter

Attention

PRELIMINARY-IMAGE This is a preliminary API and may be improved based on user feedback. It 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 represents OESpruceFilter that performs a standardization and a filter check before prepping this structure in spruce

See also

OESpruceFilterOptions class OEMakeDesignUnit class OEMakeBioDesignUnit class

Constructors


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.

OESpruceFilter(const OESpruceFilter& rhs);

Copy constructor.

operator=

OESuperpose& operator=(const OESuperpose& rhs);

Assignment operator.

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); // Mask can help filter messages

Returns the error message according to the provided error code

GetAtoms

OESystem::OEIterBase<OEChem::OEAtomBase>* GetAtoms(const unsigned errorTypes = OESpruceFilterIssueCodes::ALL); // Mask can help filter messages

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