OEMolCTBuilder

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEMolCTBuilder

This class builds molecule from structural connection table during bioisosteric fragment replacements, including validation of required chemical constraints.

The OEMolCTBuilder class defines the following public method:

• Build

Constructors

OEMolCTBuilder(query: OEBroodQuery,
               genOpts: OEBroodGeneralOptions = OEBroodGeneralOptions(),
               options: OEBroodBuildOptions = OEBroodBuildOptions()) -> OEMolCTBuilder

This method constructs an OEMolCTBuilder with query and option settings that define the connection-table validation context.

Build

Build(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

This method validates the connection table of the given molecule based on query constraints. It returns true if the molecule connection table is valid and false otherwise.