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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Calculation of canonical atom numberings for molecular graphs using McKay's algorithm for practical graph isomorphism. More...
Inheritance diagram for CDPL.Chem.CanonicalNumberingCalculator:Public Member Functions | |
| None | __init__ () |
Constructs the CanonicalNumberingCalculator instance. | |
| None | __init__ (MolecularGraph molgraph, Util.STArray numbering) |
Constructs the CanonicalNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | setAtomPropertyFlags (int flags) |
| Allows to specify the set of atomic properties that has to be considered by the canonical numering algorithm. More... | |
| int | getAtomPropertyFlags () |
| Returns the set of atomic properties that gets considered by the canonical numbering algorithm. More... | |
| None | setBondPropertyFlags (int flags) |
| Allows to specify the set of bond properties that has to be considered by the canonical numering algorithm. More... | |
| int | getBondPropertyFlags () |
| Returns the set of bond properties that gets considered by the canonical numbering algorithm. More... | |
| None | setHydrogenCountFunction (SizeTypeAtomMolecularGraphFunctor func) |
| Specifies a function for the retrieval of the hydrogen count of an atom. More... | |
| SizeTypeAtomMolecularGraphFunctor | getHydrogenCountFunction () |
| Returns the function used for the retrieval of the hydrogen count of an atom. More... | |
| None | calculate (MolecularGraph molgraph, Util.STArray numbering) |
| Performs a canonical numbering of the atoms in the molecular graph molgraph. More... | |
Static Public Attributes | |
| int | DEF_ATOM_PROPERTY_FLAGS = 414 |
| Specifies the default set of atomic properties considered by the canonical numbering algorithm. | |
| int | DEF_BOND_PROPERTY_FLAGS = 26 |
| Specifies the default set of bond properties considered by the canonical numbering algorithm. | |
Properties | |
| objectID = property(getObjectID) | |
| atomPropertyFlags = property(getAtomPropertyFlags, setAtomPropertyFlags) | |
| bondPropertyFlags = property(getBondPropertyFlags, setBondPropertyFlags) | |
| hydrogenCountFunc = property(getHydrogenCountFunction, setHydrogenCountFunction) | |
Calculation of canonical atom numberings for molecular graphs using McKay's algorithm for practical graph isomorphism.
The set of atom and bond properties used to break ties during numbering can be configured via setAtomPropertyFlags() and setBondPropertyFlags(); a custom hydrogen-count function used for label generation can be installed via setHydrogenCountFunction().
| None CDPL.Chem.CanonicalNumberingCalculator.__init__ | ( | MolecularGraph | molgraph, |
| Util.STArray | numbering | ||
| ) |
Constructs the CanonicalNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph.
| molgraph | The molecular graph for which to perform the canonical numbering. |
| numbering | An array that contains the calculated canonical atom labels. The labels are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index). |
| int CDPL.Chem.CanonicalNumberingCalculator.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python CanonicalNumberingCalculator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two CanonicalNumberingCalculator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().
| None CDPL.Chem.CanonicalNumberingCalculator.setAtomPropertyFlags | ( | int | flags | ) |
Allows to specify the set of atomic properties that has to be considered by the canonical numering algorithm.
The flags argument is an OR combination of the constants defined in namespace Chem.AtomPropertyFlag. Supported property flags are:
| flags | The set of atomic properties to consider. |
| int CDPL.Chem.CanonicalNumberingCalculator.getAtomPropertyFlags | ( | ) |
Returns the set of atomic properties that gets considered by the canonical numbering algorithm.
| None CDPL.Chem.CanonicalNumberingCalculator.setBondPropertyFlags | ( | int | flags | ) |
Allows to specify the set of bond properties that has to be considered by the canonical numering algorithm.
The flags argument is an OR combination of the constants defined in namespace Chem.BondPropertyFlag. Supported property flags are:
| flags | The set of bond properties to consider. |
| int CDPL.Chem.CanonicalNumberingCalculator.getBondPropertyFlags | ( | ) |
Returns the set of bond properties that gets considered by the canonical numbering algorithm.
| None CDPL.Chem.CanonicalNumberingCalculator.setHydrogenCountFunction | ( | SizeTypeAtomMolecularGraphFunctor | func | ) |
Specifies a function for the retrieval of the hydrogen count of an atom.
| func | The hydrogen count function. |
| SizeTypeAtomMolecularGraphFunctor CDPL.Chem.CanonicalNumberingCalculator.getHydrogenCountFunction | ( | ) |
Returns the function used for the retrieval of the hydrogen count of an atom.
| None CDPL.Chem.CanonicalNumberingCalculator.calculate | ( | MolecularGraph | molgraph, |
| Util.STArray | numbering | ||
| ) |
Performs a canonical numbering of the atoms in the molecular graph molgraph.
| molgraph | The molecular graph for which to perform the canonical numbering. |
| numbering | An array that contains the calculated canonical atom labels. The labels are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index). |
1.9.1