Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | Entry |
Public Member Functions | |
None | __init__ () |
Initializes the MMFF94AromaticAtomTypeDefinitionTable instance. | |
None | __init__ (MMFF94AromaticAtomTypeDefinitionTable table) |
Initializes a copy of the MMFF94AromaticAtomTypeDefinitionTable instance table. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | addEntry (str old_type, str aro_type, int atomic_no, int ring_size, int het_atom_dist, bool im_cation, bool n5_anion) |
None | removeEntry (int idx) |
Entry | getEntry (int idx) |
None | clear () |
int | getNumEntries () |
list | getEntries () |
None | load (Base.IStream is) |
None | loadDefaults () |
MMFF94AromaticAtomTypeDefinitionTable | assign (MMFF94AromaticAtomTypeDefinitionTable table) |
Replaces the current state of self with a copy of the state of the MMFF94AromaticAtomTypeDefinitionTable instance table. More... | |
Static Public Member Functions | |
None | set (MMFF94AromaticAtomTypeDefinitionTable table) |
MMFF94AromaticAtomTypeDefinitionTable | get () |
Properties | |
objectID = property(getObjectID) | |
numEntries = property(getNumEntries) | |
entries = property(getEntries) | |
None CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.__init__ | ( | MMFF94AromaticAtomTypeDefinitionTable | table | ) |
Initializes a copy of the MMFF94AromaticAtomTypeDefinitionTable instance table.
table | The MMFF94AromaticAtomTypeDefinitionTable instance to copy. |
int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94AromaticAtomTypeDefinitionTable 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 MMFF94AromaticAtomTypeDefinitionTable 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.MMFF94AromaticAtomTypeDefinitionTable.addEntry | ( | str | old_type, |
str | aro_type, | ||
int | atomic_no, | ||
int | ring_size, | ||
int | het_atom_dist, | ||
bool | im_cation, | ||
bool | n5_anion | ||
) |
old_type | |
aro_type | |
atomic_no | |
ring_size | |
het_atom_dist | |
im_cation | |
n5_anion |
None CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.removeEntry | ( | int | idx | ) |
idx |
Entry CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.getEntry | ( | int | idx | ) |
idx |
int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.getNumEntries | ( | ) |
list CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.getEntries | ( | ) |
None CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.load | ( | Base.IStream | is | ) |
is |
MMFF94AromaticAtomTypeDefinitionTable CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.assign | ( | MMFF94AromaticAtomTypeDefinitionTable | table | ) |
Replaces the current state of self with a copy of the state of the MMFF94AromaticAtomTypeDefinitionTable instance table.
table | The MMFF94AromaticAtomTypeDefinitionTable instance to copy. |
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static |
table |
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