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

Constructors

OESpruceFilter() -> OESpruceFilter
OESpruceFilter(fOpts: OESpruceFilterOptions,
               makeOpts: OEMakeDesignUnitOptions) -> OESpruceFilter

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

OESpruceFilter(rhs: OESpruceFilter) -> OESpruceFilter

Copy constructor.

StandardizeAndFilter

StandardizeAndFilter(mol: Union[OEGraphMol,OEMol,OEQMol],
                     eDensGrid: OESkewGrid,
                     mdata: OEStructureMetadata = OEStructureMetadata()) -> int

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

GetMessages

GetMessages(errorTypes: int) -> str

Returns the error message according to the provided error code

GetAtoms

GetAtoms(errorTypes: int) -> OEAtomIter

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