Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | Entry |
Public Member Functions | |
None | __init__ () |
Initializes the MMFF94AtomTypePropertyTable instance. | |
None | __init__ (MMFF94AtomTypePropertyTable table) |
Initializes a copy of the MMFF94AtomTypePropertyTable instance table. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | addEntry (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) |
bool | removeEntry (int atom_type) |
Entry | getEntry (int atom_type) |
None | clear () |
int | getNumEntries () |
list | getEntries () |
None | load (Base.IStream is) |
None | loadDefaults () |
MMFF94AtomTypePropertyTable | assign (MMFF94AtomTypePropertyTable table) |
Replaces the current state of self with a copy of the state of the MMFF94AtomTypePropertyTable instance table. More... | |
Static Public Member Functions | |
None | set (MMFF94AtomTypePropertyTable table) |
MMFF94AtomTypePropertyTable | get () |
Properties | |
objectID = property(getObjectID) | |
numEntries = property(getNumEntries) | |
entries = property(getEntries) | |
None CDPL.ForceField.MMFF94AtomTypePropertyTable.__init__ | ( | MMFF94AtomTypePropertyTable | table | ) |
Initializes a copy of the MMFF94AtomTypePropertyTable instance table.
table | The MMFF94AtomTypePropertyTable instance to copy. |
int CDPL.ForceField.MMFF94AtomTypePropertyTable.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94AtomTypePropertyTable 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 MMFF94AtomTypePropertyTable 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()
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None CDPL.ForceField.MMFF94AtomTypePropertyTable.addEntry | ( | 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 | ||
) |
atom_type | |
atomic_no | |
num_nbrs | |
valence | |
has_pi_lp | |
mltb_desig | |
is_arom | |
lin_bnd_ang | |
has_mb_or_sb |
bool CDPL.ForceField.MMFF94AtomTypePropertyTable.removeEntry | ( | int | atom_type | ) |
atom_type |
Entry CDPL.ForceField.MMFF94AtomTypePropertyTable.getEntry | ( | int | atom_type | ) |
atom_type |
int CDPL.ForceField.MMFF94AtomTypePropertyTable.getNumEntries | ( | ) |
list CDPL.ForceField.MMFF94AtomTypePropertyTable.getEntries | ( | ) |
None CDPL.ForceField.MMFF94AtomTypePropertyTable.load | ( | Base.IStream | is | ) |
is |
MMFF94AtomTypePropertyTable CDPL.ForceField.MMFF94AtomTypePropertyTable.assign | ( | MMFF94AtomTypePropertyTable | table | ) |
Replaces the current state of self with a copy of the state of the MMFF94AtomTypePropertyTable instance table.
table | The MMFF94AtomTypePropertyTable instance to copy. |
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static |
table |
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