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(const OEBroodQuery& query,
               const OEBroodGeneralOptions& genOpts = OEBroodGeneralOptions(),
               const OEBroodBuildOptions& options = OEBroodBuildOptions())

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

Build

bool Build(OEChem::OEMolBase& mol)

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.