Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ () |
Initializes the MMFF94AtomTyper instance. | |
None | __init__ (MMFF94AtomTyper typer) |
Initializes a copy of the MMFF94AtomTyper instance typer. More... | |
None | __init__ (Chem.MolecularGraph molgraph, Util.SArray sym_types, Util.UIArray num_types, bool strict) |
Initializes the MMFF94AtomTyper instance. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | setSymbolicAtomTypePatternTable (MMFF94SymbolicAtomTypePatternTable table) |
None | setAromaticAtomTypeDefinitionTable (MMFF94AromaticAtomTypeDefinitionTable table) |
None | setHeavyToHydrogenAtomTypeMap (MMFF94HeavyToHydrogenAtomTypeMap map) |
None | setSymbolicToNumericAtomTypeMap (MMFF94SymbolicToNumericAtomTypeMap map) |
None | setAtomTypePropertyTable (MMFF94AtomTypePropertyTable table) |
None | setAromaticRingSetFunction (MMFF94RingSetFunction func) |
MMFF94AtomTyper | assign (MMFF94AtomTyper typer) |
Replaces the current state of self with a copy of the state of the MMFF94AtomTyper instance typer. More... | |
None | perceiveTypes (Chem.MolecularGraph molgraph, Util.SArray sym_types, Util.UIArray num_types, bool strict) |
Properties | |
objectID = property(getObjectID) | |
None CDPL.ForceField.MMFF94AtomTyper.__init__ | ( | MMFF94AtomTyper | typer | ) |
Initializes a copy of the MMFF94AtomTyper instance typer.
typer | The MMFF94AtomTyper instance to copy. |
None CDPL.ForceField.MMFF94AtomTyper.__init__ | ( | Chem.MolecularGraph | molgraph, |
Util.SArray | sym_types, | ||
Util.UIArray | num_types, | ||
bool | strict | ||
) |
Initializes the MMFF94AtomTyper instance.
molgraph | |
sym_types | |
num_types | |
strict |
int CDPL.ForceField.MMFF94AtomTyper.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94AtomTyper 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 MMFF94AtomTyper 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.MMFF94AtomTyper.setSymbolicAtomTypePatternTable | ( | MMFF94SymbolicAtomTypePatternTable | table | ) |
table |
None CDPL.ForceField.MMFF94AtomTyper.setAromaticAtomTypeDefinitionTable | ( | MMFF94AromaticAtomTypeDefinitionTable | table | ) |
table |
None CDPL.ForceField.MMFF94AtomTyper.setHeavyToHydrogenAtomTypeMap | ( | MMFF94HeavyToHydrogenAtomTypeMap | map | ) |
map |
None CDPL.ForceField.MMFF94AtomTyper.setSymbolicToNumericAtomTypeMap | ( | MMFF94SymbolicToNumericAtomTypeMap | map | ) |
map |
None CDPL.ForceField.MMFF94AtomTyper.setAtomTypePropertyTable | ( | MMFF94AtomTypePropertyTable | table | ) |
table |
None CDPL.ForceField.MMFF94AtomTyper.setAromaticRingSetFunction | ( | MMFF94RingSetFunction | func | ) |
func |
MMFF94AtomTyper CDPL.ForceField.MMFF94AtomTyper.assign | ( | MMFF94AtomTyper | typer | ) |
Replaces the current state of self with a copy of the state of the MMFF94AtomTyper instance typer.
typer | The MMFF94AtomTyper instance to copy. |
None CDPL.ForceField.MMFF94AtomTyper.perceiveTypes | ( | Chem.MolecularGraph | molgraph, |
Util.SArray | sym_types, | ||
Util.UIArray | num_types, | ||
bool | strict | ||
) |
molgraph | |
sym_types | |
num_types | |
strict |