Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ (Entry entry) |
Initializes a copy of the Entry instance entry. More... | |
None | __init__ (str old_type, str aro_type, int atomic_no, int ring_size, int het_atom_dist, bool im_cation, bool n5_anion) |
Initializes the Entry instance. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
Entry | assign (Entry entry) |
Replaces the current state of self with a copy of the state of the Entry instance entry. More... | |
str | getOldAtomType () |
str | getAromAtomType () |
int | getAtomicNumber () |
int | getRingSize () |
int | getHeteroAtomDistance () |
bool | isImidazoliumCation () |
bool | isN5RingAnion () |
Properties | |
objectID = property(getObjectID) | |
oldAtomType = property(getOldAtomType) | |
aromAtomType = property(getAromAtomType) | |
atomicNumber = property(getAtomicNumber) | |
ringSize = property(getRingSize) | |
heteroAtomDistance = property(getHeteroAtomDistance) | |
imidazoliumCation = property(isImidazoliumCation) | |
n5RingAnion = property(isN5RingAnion) | |
None CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.__init__ | ( | Entry | entry | ) |
Initializes a copy of the Entry instance entry.
entry | The Entry instance to copy. |
None CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.__init__ | ( | str | old_type, |
str | aro_type, | ||
int | atomic_no, | ||
int | ring_size, | ||
int | het_atom_dist, | ||
bool | im_cation, | ||
bool | n5_anion | ||
) |
Initializes the Entry instance.
old_type | |
aro_type | |
atomic_no | |
ring_size | |
het_atom_dist | |
im_cation | |
n5_anion |
int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python Entry 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 Entry 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()
.
Replaces the current state of self with a copy of the state of the Entry instance entry.
entry | The Entry instance to copy. |
str CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getOldAtomType | ( | ) |
str CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getAromAtomType | ( | ) |
int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getAtomicNumber | ( | ) |
int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getRingSize | ( | ) |
int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getHeteroAtomDistance | ( | ) |
bool CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.isImidazoliumCation | ( | ) |
bool CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.isN5RingAnion | ( | ) |