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BALL::MolecularSimilarity Member List

This is the complete list of members for BALL::MolecularSimilarity, including all inherited members.

calculateSimilarity(vector< bool > &fingerprint1, vector< bool > &fingerprint2) | BALL::MolecularSimilarity |
calculateSimilarity(vector< Size > &fingerprint1, vector< Size > &fingerprint2, vector< float > *stddev) | BALL::MolecularSimilarity |
filterRedundantMolecules(const list< Molecule * > &molecules, float similarity_threshold) | BALL::MolecularSimilarity |
filterRedundantMolecules(System &molecules, float similarity_threshold) | BALL::MolecularSimilarity |
fingerprints_ | BALL::MolecularSimilarity | protected
generateFingerprint(Molecule &molecule, vector< Size > &fingerprint) | BALL::MolecularSimilarity |
generateFingerprints(System &molecules, vector< vector< Size > > &fingerprints) | BALL::MolecularSimilarity |
generateFingerprints(const list< Molecule * > &molecules, vector< vector< Size > > &fingerprints) | BALL::MolecularSimilarity |
generatePathFingerprint(Molecule &mol, vector< bool > &fingerprint) | BALL::MolecularSimilarity |
generatePathFingerprint_(const Atom *atom, std::vector< Size > &path, std::set< const Bond * > &path_bonds, std::vector< bool > &fingerprint) | BALL::MolecularSimilarity | protected
generatePathHash_(vector< Size > &path, Size &hash) | BALL::MolecularSimilarity | protected
getFunctionalGroupNames() | BALL::MolecularSimilarity |
matcher_ | BALL::MolecularSimilarity | protected
MolecularSimilarity(String smarts_file) | BALL::MolecularSimilarity |
smart_names_ | BALL::MolecularSimilarity | protected
smarts_ | BALL::MolecularSimilarity | protected