OEValidateDesignUnit

Attention

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

class OEValidateDesignUnit

This class performs a structural check after running Spruce preparation.

It looks for:

• Partial side chains

• Partial charges

• Implicit hydrogens

• Incorrect terminal residues

• Heavy atom overlap

• Broken chains

OEDesignUnitIssueCodes shows the type of issue codes.

Code Example

• Validate Structure of the Design Unit

Constructors

OEValidateDesignUnit() -> OEValidateDesignUnit
OEValidateDesignUnit(rhs: OEValidateDesignUnit) -> OEValidateDesignUnit

Default and copy constructors for the OEValidateDesignUnit class.

Validate

Validate(du: OEDesignUnit,
         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.

GetProblematicResidues

GetProblematicResidues(errorTypes: int) -> OEResidueVector

Returns the problematic residues that have the issues indicated by the input error code.