| atomKernelExternalMatrix(Atom *a1, Atom *a2) | MoleculeUtils | [static] |
| atomKernelLabel(Atom *a1, Atom *a2) | MoleculeUtils | [static] |
| atomKernelMorganLabel(Atom *a1, Atom *a2) | MoleculeUtils | [static] |
| atomKernelPerretLabel(Atom *a1, Atom *a2) | MoleculeUtils | [static] |
| atomKernelPerretLabelExternalMatrix(Atom *a1, Atom *a2) | MoleculeUtils | [static] |
| atomKernelSymbol(Atom *a1, Atom *a2) | MoleculeUtils | [static] |
| atomVectorHas(vector< Atom * > *atomVector, Atom *anAtom) | MoleculeUtils | [static] |
| bondKernelPerretLabel(Bond *b1, Bond *b2) | MoleculeUtils | [static] |
| bondKernelPerretLabelStrict(Bond *b1, Bond *b2) | MoleculeUtils | [static] |
| bondKernelRotable(Bond *b1, Bond *b2) | MoleculeUtils | [static] |
| bondKernelType(Bond *b1, Bond *b2) | MoleculeUtils | [static] |
| converge(vector< vector< double > > *r1, vector< vector< double > > *r2, Molecule *mol1, Molecule *mol2, int convergenceCondition) | MoleculeUtils | [static] |
| describeMap(map< Atom *, float > *aMap) | MoleculeUtils | [static] |
| getRingString(Bond *aBond) | MoleculeUtils | [static] |
| mergeBondSet(vector< Bond * > *v1, vector< Bond * > *v2, vector< Bond * > *result) | MoleculeUtils | [static] |
| mergeSet(vector< Atom * > *v1, vector< Atom * > *v2, vector< Atom * > *result) | MoleculeUtils | [static] |
| moleculeKernel(Molecule *mol1, Molecule *mol2, double(*pt2AtomKernel)(Atom *, Atom *)=&atomKernelSymbol, double(*pt2BondKernel)(Bond *, Bond *)=&bondKernelType, int convergenceCondition=1000, int parameter2=1) | MoleculeUtils | [static] |
| powerKernelConverge(Molecule *mol1, Molecule *mol2, double(*pt2AtomKernel)(Atom *, Atom *), double(*pt2BondKernel)(Bond *, Bond *), int converge, int parameter2=1) | MoleculeUtils | [static] |
| powerKernelOrderN(Molecule *mol1, Molecule *mol2, double(*pt2AtomKernel)(Atom *, Atom *), double(*pt2BondKernel)(Bond *, Bond *), int anOrder, int parameter2=1) | MoleculeUtils | [static] |
| powerKernelUntilN(Molecule *mol1, Molecule *mol2, double(*pt2AtomKernel)(Atom *, Atom *), double(*pt2BondKernel)(Bond *, Bond *), int maxPower, int minLength=1) | MoleculeUtils | [static] |
| readKCFMolecule(KCFMolecule &aMolecule, ifstream &inFile) | MoleculeUtils | [static] |
| readMDLCtabBlock(Molecule &aMolecule, ifstream &inFile, bool genericAtomTypeFlag=false) | MoleculeUtils | [static] |
| readMDLHeaderBlock(Molecule &aMolecule, ifstream &inFile, string aName="COMMENT") | MoleculeUtils | [static] |
| readMDLNSDBlock(Molecule &aMolecule, ifstream &inFile) | MoleculeUtils | [static] |
| rlk(vector< vector< double > > *r, vector< vector< double > > *rwork, vector< vector< double > > *rstart, Molecule *mol1, Molecule *mol2, int convergenceCondition, int parameter2, double(*pt2AtomKernel)(Atom *, Atom *), double(*pt2BondKernel)(Bond *, Bond *), int depth) | MoleculeUtils | [static] |
| selectRingMemberBonds(vector< Bond * > *v1, vector< Atom * > *a, vector< Bond * > *v2) | MoleculeUtils | [static] |
| skipMDLEntry(Molecule &aMolecule, ifstream &inFile) | MoleculeUtils | [static] |
| substractSet(vector< Atom * > *full, vector< Atom * > *exclude, vector< Atom * > *result) | MoleculeUtils | [static] |
| threeDedgeKernelRBF(float dist1, float dist2, float param) | MoleculeUtils | [static] |
| threeDedgeKernelTriangle(float dist1, float dist2, float param) | MoleculeUtils | [static] |
| threeDkernel(Molecule *mol1, Molecule *mol2, double(*pt2AtomKernel)(Atom *, Atom *), double(*pt2BondKernel)(float, float, float), float edgeKernelParameter) | MoleculeUtils | [static] |
| writeDOTGraph(Molecule &aMolecule, ofstream &outFile, bool perretabels=false) | MoleculeUtils | [static] |
| writeKCF(Molecule &aMolecule, ofstream &outFile) | MoleculeUtils | [static] |
| writeKCFNSDBlock(Molecule &aMolecule, ofstream &outFile) | MoleculeUtils | [static] |
| writeMDLCtabBlock(Molecule &aMolecule, ofstream &outFile) | MoleculeUtils | [static] |
| writeMDLHeaderBlock(Molecule &aMolecule, ofstream &outFile) | MoleculeUtils | [static] |
| writeMDLNSDBlock(Molecule &aMolecule, ofstream &outFile) | MoleculeUtils | [static] |
