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 represents OESpruceFilter that performs a standardization and a filter check before prepping this structure in spruce

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.

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