Package rdkit :: Package Chem :: Module rdFMCS :: Class MCSParameters
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Class MCSParameters

 object --+    
          |    
??.instance --+
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             MCSParameters

Parameters controlling how the MCS is constructed

Instance Methods [hide private]
 
SetAtomTyper(...)
SetAtomTyper( (MCSParameters)self, (AtomCompare)comparator) -> None : sets the atom typer to be used.
 
SetBondTyper(...)
SetBondTyper( (MCSParameters)self, (BondCompare)comparator) -> None : sets the bond typer to be used.
 
__init__(...)
__init__( (object)arg1) -> None :
 
__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables [hide private]
  __instance_size__ = 104
Properties [hide private]
  AtomCompareParameters
parameters for comparing atoms
  BondCompareParameters
parameters for comparing bonds
  InitialSeed
SMILES string to be used as the seed of the MCS
  MaximizeBonds
toggles maximizing the number of bonds (instead of the number of atoms)
  Threshold
fraction of the dataset that must contain the MCS
  Timeout
timeout (in seconds) for the calculation
  Verbose
toggles verbose mode

Inherited from object: __class__

Method Details [hide private]

SetAtomTyper(...)

 

SetAtomTyper( (MCSParameters)self, (AtomCompare)comparator) -> None :
    sets the atom typer to be used. The argument should be one of the members of the rdFMCS.AtomCompare class.

    C++ signature :
        void SetAtomTyper(RDKit::MCSParameters {lvalue},RDKit::AtomComparator)

SetBondTyper(...)

 

SetBondTyper( (MCSParameters)self, (BondCompare)comparator) -> None :
    sets the bond typer to be used. The argument should be one of the members of the rdFMCS.BondCompare class.

    C++ signature :
        void SetBondTyper(RDKit::MCSParameters {lvalue},RDKit::BondComparator)

__init__(...)
(Constructor)

 

__init__( (object)arg1) -> None :

    C++ signature :
        void __init__(_object*)

Overrides: object.__init__

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)

Property Details [hide private]

AtomCompareParameters

parameters for comparing atoms

Get Method:
unreachable(...)
Set Method:
unreachable(...)

BondCompareParameters

parameters for comparing bonds

Get Method:
unreachable(...)
Set Method:
unreachable(...)

InitialSeed

SMILES string to be used as the seed of the MCS

Get Method:
unreachable(...)
Set Method:
unreachable(...)

MaximizeBonds

toggles maximizing the number of bonds (instead of the number of atoms)

Get Method:
unreachable(...)
Set Method:
unreachable(...)

Threshold

fraction of the dataset that must contain the MCS

Get Method:
unreachable(...)
Set Method:
unreachable(...)

Timeout

timeout (in seconds) for the calculation

Get Method:
unreachable(...)
Set Method:
unreachable(...)

Verbose

toggles verbose mode

Get Method:
unreachable(...)
Set Method:
unreachable(...)