Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ () |
Initializes the MMFF94BondTyper instance. | |
None | __init__ (MMFF94BondTyper typer) |
Initializes a copy of the MMFF94BondTyper instance typer. More... | |
None | __init__ (Chem.MolecularGraph molgraph, Util.UIArray types, bool strict) |
Initializes the MMFF94BondTyper instance. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | setAtomTypeFunction (MMFF94NumericAtomTypeFunction func) |
None | setAromaticRingSetFunction (MMFF94RingSetFunction func) |
None | setAtomTypePropertyTable (MMFF94AtomTypePropertyTable table) |
MMFF94BondTyper | assign (MMFF94BondTyper typer) |
Replaces the current state of self with a copy of the state of the MMFF94BondTyper instance typer. More... | |
None | perceiveTypes (Chem.MolecularGraph molgraph, Util.UIArray types, bool strict) |
Determines MMFF94 bond type indicies for the bonds of a molecular graph. More... | |
Properties | |
objectID = property(getObjectID) | |
None CDPL.ForceField.MMFF94BondTyper.__init__ | ( | MMFF94BondTyper | typer | ) |
Initializes a copy of the MMFF94BondTyper instance typer.
typer | The MMFF94BondTyper instance to copy. |
None CDPL.ForceField.MMFF94BondTyper.__init__ | ( | Chem.MolecularGraph | molgraph, |
Util.UIArray | types, | ||
bool | strict | ||
) |
Initializes the MMFF94BondTyper instance.
molgraph | |
types | |
strict |
int CDPL.ForceField.MMFF94BondTyper.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94BondTyper 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 MMFF94BondTyper 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.ForceField.MMFF94BondTyper.setAtomTypeFunction | ( | MMFF94NumericAtomTypeFunction | func | ) |
func |
None CDPL.ForceField.MMFF94BondTyper.setAromaticRingSetFunction | ( | MMFF94RingSetFunction | func | ) |
func |
None CDPL.ForceField.MMFF94BondTyper.setAtomTypePropertyTable | ( | MMFF94AtomTypePropertyTable | table | ) |
table |
MMFF94BondTyper CDPL.ForceField.MMFF94BondTyper.assign | ( | MMFF94BondTyper | typer | ) |
Replaces the current state of self with a copy of the state of the MMFF94BondTyper instance typer.
typer | The MMFF94BondTyper instance to copy. |
None CDPL.ForceField.MMFF94BondTyper.perceiveTypes | ( | Chem.MolecularGraph | molgraph, |
Util.UIArray | types, | ||
bool | strict | ||
) |
Determines MMFF94 bond type indicies for the bonds of a molecular graph.
Specifically, an nonstandard bond type index of "1" is assigned whenever a single bond (formal bond order 1) is found a) between non-aromatic atoms i and j of types I and J for which "sbmb" entries in of "1" appear in the "MMFFPROP.PAR" file or b) between aromatic atoms belonging to different aromatic rings (as in the case of the central C-C bond in biphenyl).
molgraph | The molecular graph for which to assign bond type indices |
types | The output array storing the determined bond type indices. |
strict | If True , strict parameterization will be peformed that might fail. |