OESpruceFilter¶
Attention
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.
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