Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ () |
Initializes the Entry instance. | |
None | __init__ (Entry entry) |
Initializes a copy of the Entry instance entry. More... | |
None | __init__ (int atom_type, int atomic_no, int num_nbrs, int valence, bool has_pi_lp, int mltb_desig, bool is_arom, bool lin_bnd_ang, bool has_mb_or_sb) |
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... | |
int | getAtomType () |
int | getAtomicNumber () |
int | getNumNeighbors () |
int | getValence () |
bool | hasPiLonePair () |
int | getMultiBondDesignator () |
bool | isAromaticAtomType () |
bool | formsLinearBondAngle () |
bool | formsMultiOrSingleBonds () |
bool | __nonzero__ () |
bool | __bool__ () |
Properties | |
objectID = property(getObjectID) | |
atomType = property(getAtomType) | |
atomicNumber = property(getAtomicNumber) | |
numNeighbors = property(getNumNeighbors) | |
valence = property(getValence) | |
piLonePair = property(hasPiLonePair) | |
multiBondDesignator = property(getMultiBondDesignator) | |
aromAtomType = property(isAromaticAtomType) | |
linearBondAngle = property(formsLinearBondAngle) | |
multiOrSingleBonds = property(formsMultiOrSingleBonds) | |
None CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.__init__ | ( | Entry | entry | ) |
Initializes a copy of the Entry instance entry.
entry | The Entry instance to copy. |
None CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.__init__ | ( | int | atom_type, |
int | atomic_no, | ||
int | num_nbrs, | ||
int | valence, | ||
bool | has_pi_lp, | ||
int | mltb_desig, | ||
bool | is_arom, | ||
bool | lin_bnd_ang, | ||
bool | has_mb_or_sb | ||
) |
Initializes the Entry instance.
atom_type | |
atomic_no | |
num_nbrs | |
valence | |
has_pi_lp | |
mltb_desig | |
is_arom | |
lin_bnd_ang | |
has_mb_or_sb |
int CDPL.ForceField.MMFF94AtomTypePropertyTable.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. |
int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getAtomType | ( | ) |
int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getAtomicNumber | ( | ) |
int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getNumNeighbors | ( | ) |
int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getValence | ( | ) |
bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.hasPiLonePair | ( | ) |
int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getMultiBondDesignator | ( | ) |
bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.isAromaticAtomType | ( | ) |
bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.formsLinearBondAngle | ( | ) |
bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.formsMultiOrSingleBonds | ( | ) |
bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.__nonzero__ | ( | ) |
bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.__bool__ | ( | ) |