3.22.10 Init

bool Init(const char *smarts)

This method (re)initializes an OEMCSSearch instance using a SMARTS pattern. The smarts pattern is parsed to create a query molecule available for maximum common subgraph matching. The method will return true if initialization completes successfully, and false upon failure. Prior state information is cleared before initialization, and is lost even if the method fails to initialize properly.

bool Init(const OEQMolBase &qmol)

This method (re)initializes an OEMCSSearch instance using a query molecule (OEQMolBase) reference. The method will return true if initialization completes successfully, and false upon failure. Prior state information is cleared before initialization, and is lost even if the method fails to initialize properly.

bool Init(const OEMolBase &mol, unsigned int a, unsigned int b)

This method (re)initializes an OEMCSSearch instance using a molecule (OEMolBase) and expression options used to convert the molecule into a query molecule (OEQMolBase). The atom and bond expression options passed as the second and third arguments to the method are defined in the OEExprOpts namespace. Expression options are used to convert the atom and bond data into expression trees which are used during the common subgraph search. The method will return true if initialization completes successfully, and false upon failure. Prior state information is cleared before initialization, and is lost even if the method fails to initialize properly.

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1