Package rdkit :: Package ForceField :: Module rdForceField :: Class MMFFMolProperties
[hide private]
[frames] | no frames]

Class MMFFMolProperties

 object --+    
          |    
??.instance --+
              |
             MMFFMolProperties

MMFF molecular properties

Instance Methods [hide private]
 
GetMMFFAngleBendParams(...)
GetMMFFAngleBendParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2, (int)idx3) -> object : Retrieves MMFF angle bend parameters for atoms with indexes idx1, idx2, idx3 as a (angleType, ka, theta0) tuple, or None if no parameters could be found
 
GetMMFFAtomType(...)
GetMMFFAtomType( (MMFFMolProperties)self, (int)idx) -> int : Retrieves MMFF atom type for atom with index idx
 
GetMMFFBondStretchParams(...)
GetMMFFBondStretchParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2) -> object : Retrieves MMFF bond stretch parameters for atoms with indexes idx1, idx2 as a (bondType, kb, r0) tuple, or None if no parameters could be found
 
GetMMFFFormalCharge(...)
GetMMFFFormalCharge( (MMFFMolProperties)self, (int)idx) -> float : Retrieves MMFF formal charge for atom with index idx
 
GetMMFFOopBendParams(...)
GetMMFFOopBendParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2, (int)idx3, (int)idx4) -> object : Retrieves MMFF out-of-plane bending force constant for atoms with indexes idx1, idx2, idx3, idx4 as a koop float value
 
GetMMFFPartialCharge(...)
GetMMFFPartialCharge( (MMFFMolProperties)self, (int)idx) -> float : Retrieves MMFF partial charge for atom with index idx
 
GetMMFFStretchBendParams(...)
GetMMFFStretchBendParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2, (int)idx3) -> object : Retrieves MMFF stretch-bend parameters for atoms with indexes idx1, idx2, idx3 as a (stretchBendType, kbaIJK, kbaKJI) tuple, or None if no parameters could be found
 
GetMMFFTorsionParams(...)
GetMMFFTorsionParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2, (int)idx3, (int)idx4) -> object : Retrieves MMFF torsion parameters for atoms with indexes idx1, idx2, idx3, idx4 as a (torsionType, V1, V2, V3) tuple, or None if no parameters could be found
 
GetMMFFVdWParams(...)
GetMMFFVdWParams( (MMFFMolProperties)self, (int)idx1, (int)idx2) -> object : Retrieves MMFF van der Waals parameters for atoms with indexes idx1, idx2 as a (R_ij_starUnscaled, epsilonUnscaled, R_ij_star, epsilon) tuple, or None if no parameters could be found
 
SetMMFFAngleTerm(...)
SetMMFFAngleTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None : Sets the angle term to be included in the MMFF equation (defaults to True)
 
SetMMFFBondTerm(...)
SetMMFFBondTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None : Sets the bond term to be included in the MMFF equation (defaults to True)
 
SetMMFFDielectricConstant(...)
SetMMFFDielectricConstant( (MMFFMolProperties)self [, (float)dielConst=1.0]) -> None : Sets the DielConst MMFF property (defaults to 1.0)
 
SetMMFFDielectricModel(...)
SetMMFFDielectricModel( (MMFFMolProperties)self [, (int)dielModel=1]) -> None : Sets the DielModel MMFF property (1: constant; 2: distance-dependent; defaults to constant)
 
SetMMFFEleTerm(...)
SetMMFFEleTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None : Sets the electrostatic term to be included in the MMFF equation (defaults to True)
 
SetMMFFOopTerm(...)
SetMMFFOopTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None : Sets the out-of-plane bend term to be included in the MMFF equation (defaults to True)
 
SetMMFFStretchBendTerm(...)
SetMMFFStretchBendTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None : Sets the stretch-bend term to be included in the MMFF equation (defaults to True)
 
SetMMFFTorsionTerm(...)
SetMMFFTorsionTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None : Sets the torsional term to be included in the MMFF equation (defaults to True)
 
SetMMFFVariant(...)
SetMMFFVariant( (MMFFMolProperties)self [, (str)mmffVariant='MMFF94']) -> None : Sets the MMFF variant to be used ("MMFF94" or "MMFF94s"; defaults to "MMFF94")
 
SetMMFFVdWTerm(...)
SetMMFFVdWTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None : Sets the Van der Waals term to be included in the MMFF equation (defaults to True)
 
SetMMFFVerbosity(...)
SetMMFFVerbosity( (MMFFMolProperties)self [, (int)verbosity=0]) -> None : Sets the MMFF verbosity (0: none; 1: low; 2: high; defaults to 0)
 
__init__(...)
Raises an exception...
 
__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

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

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

GetMMFFAngleBendParams(...)

 

GetMMFFAngleBendParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2, (int)idx3) -> object :
    Retrieves MMFF angle bend parameters for atoms with indexes idx1, idx2, idx3 as a (angleType, ka, theta0) tuple, or None if no parameters could be found

    C++ signature :
        _object* GetMMFFAngleBendParams(ForceFields::PyMMFFMolProperties {lvalue},RDKit::ROMol,unsigned int,unsigned int,unsigned int)

GetMMFFAtomType(...)

 

GetMMFFAtomType( (MMFFMolProperties)self, (int)idx) -> int :
    Retrieves MMFF atom type for atom with index idx

    C++ signature :
        unsigned int GetMMFFAtomType(ForceFields::PyMMFFMolProperties {lvalue},unsigned int)

GetMMFFBondStretchParams(...)

 

GetMMFFBondStretchParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2) -> object :
    Retrieves MMFF bond stretch parameters for atoms with indexes idx1, idx2 as a (bondType, kb, r0) tuple, or None if no parameters could be found

    C++ signature :
        _object* GetMMFFBondStretchParams(ForceFields::PyMMFFMolProperties {lvalue},RDKit::ROMol,unsigned int,unsigned int)

GetMMFFFormalCharge(...)

 

GetMMFFFormalCharge( (MMFFMolProperties)self, (int)idx) -> float :
    Retrieves MMFF formal charge for atom with index idx

    C++ signature :
        double GetMMFFFormalCharge(ForceFields::PyMMFFMolProperties {lvalue},unsigned int)

GetMMFFOopBendParams(...)

 

GetMMFFOopBendParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2, (int)idx3, (int)idx4) -> object :
    Retrieves MMFF out-of-plane bending force constant for atoms with indexes idx1, idx2, idx3, idx4 as a koop float value

    C++ signature :
        _object* GetMMFFOopBendParams(ForceFields::PyMMFFMolProperties {lvalue},RDKit::ROMol,unsigned int,unsigned int,unsigned int,unsigned int)

GetMMFFPartialCharge(...)

 

GetMMFFPartialCharge( (MMFFMolProperties)self, (int)idx) -> float :
    Retrieves MMFF partial charge for atom with index idx

    C++ signature :
        double GetMMFFPartialCharge(ForceFields::PyMMFFMolProperties {lvalue},unsigned int)

GetMMFFStretchBendParams(...)

 

GetMMFFStretchBendParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2, (int)idx3) -> object :
    Retrieves MMFF stretch-bend parameters for atoms with indexes idx1, idx2, idx3 as a (stretchBendType, kbaIJK, kbaKJI) tuple, or None if no parameters could be found

    C++ signature :
        _object* GetMMFFStretchBendParams(ForceFields::PyMMFFMolProperties {lvalue},RDKit::ROMol,unsigned int,unsigned int,unsigned int)

GetMMFFTorsionParams(...)

 

GetMMFFTorsionParams( (MMFFMolProperties)self, (Mol)mol, (int)idx1, (int)idx2, (int)idx3, (int)idx4) -> object :
    Retrieves MMFF torsion parameters for atoms with indexes idx1, idx2, idx3, idx4 as a (torsionType, V1, V2, V3) tuple, or None if no parameters could be found

    C++ signature :
        _object* GetMMFFTorsionParams(ForceFields::PyMMFFMolProperties {lvalue},RDKit::ROMol,unsigned int,unsigned int,unsigned int,unsigned int)

GetMMFFVdWParams(...)

 

GetMMFFVdWParams( (MMFFMolProperties)self, (int)idx1, (int)idx2) -> object :
    Retrieves MMFF van der Waals parameters for atoms with indexes idx1, idx2 as a (R_ij_starUnscaled, epsilonUnscaled, R_ij_star, epsilon) tuple, or None if no parameters could be found

    C++ signature :
        _object* GetMMFFVdWParams(ForceFields::PyMMFFMolProperties {lvalue},unsigned int,unsigned int)

SetMMFFAngleTerm(...)

 

SetMMFFAngleTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
    Sets the angle term to be included in the MMFF equation (defaults to True)

    C++ signature :
        void SetMMFFAngleTerm(ForceFields::PyMMFFMolProperties {lvalue} [,bool=True])

SetMMFFBondTerm(...)

 

SetMMFFBondTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
    Sets the bond term to be included in the MMFF equation (defaults to True)

    C++ signature :
        void SetMMFFBondTerm(ForceFields::PyMMFFMolProperties {lvalue} [,bool=True])

SetMMFFDielectricConstant(...)

 

SetMMFFDielectricConstant( (MMFFMolProperties)self [, (float)dielConst=1.0]) -> None :
    Sets the DielConst MMFF property (defaults to 1.0)

    C++ signature :
        void SetMMFFDielectricConstant(ForceFields::PyMMFFMolProperties {lvalue} [,double=1.0])

SetMMFFDielectricModel(...)

 

SetMMFFDielectricModel( (MMFFMolProperties)self [, (int)dielModel=1]) -> None :
    Sets the DielModel MMFF property (1: constant; 2: distance-dependent; defaults to constant)

    C++ signature :
        void SetMMFFDielectricModel(ForceFields::PyMMFFMolProperties {lvalue} [,unsigned char=1])

SetMMFFEleTerm(...)

 

SetMMFFEleTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
    Sets the electrostatic term to be included in the MMFF equation (defaults to True)

    C++ signature :
        void SetMMFFEleTerm(ForceFields::PyMMFFMolProperties {lvalue} [,bool=True])

SetMMFFOopTerm(...)

 

SetMMFFOopTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
    Sets the out-of-plane bend term to be included in the MMFF equation (defaults to True)

    C++ signature :
        void SetMMFFOopTerm(ForceFields::PyMMFFMolProperties {lvalue} [,bool=True])

SetMMFFStretchBendTerm(...)

 

SetMMFFStretchBendTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
    Sets the stretch-bend term to be included in the MMFF equation (defaults to True)

    C++ signature :
        void SetMMFFStretchBendTerm(ForceFields::PyMMFFMolProperties {lvalue} [,bool=True])

SetMMFFTorsionTerm(...)

 

SetMMFFTorsionTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
    Sets the torsional term to be included in the MMFF equation (defaults to True)

    C++ signature :
        void SetMMFFTorsionTerm(ForceFields::PyMMFFMolProperties {lvalue} [,bool=True])

SetMMFFVariant(...)

 

SetMMFFVariant( (MMFFMolProperties)self [, (str)mmffVariant='MMFF94']) -> None :
    Sets the MMFF variant to be used ("MMFF94" or "MMFF94s"; defaults to "MMFF94")

    C++ signature :
        void SetMMFFVariant(ForceFields::PyMMFFMolProperties {lvalue} [,std::string='MMFF94'])

SetMMFFVdWTerm(...)

 

SetMMFFVdWTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
    Sets the Van der Waals term to be included in the MMFF equation (defaults to True)

    C++ signature :
        void SetMMFFVdWTerm(ForceFields::PyMMFFMolProperties {lvalue} [,bool=True])

SetMMFFVerbosity(...)

 

SetMMFFVerbosity( (MMFFMolProperties)self [, (int)verbosity=0]) -> None :
    Sets the MMFF verbosity (0: none; 1: low; 2: high; defaults to 0)

    C++ signature :
        void SetMMFFVerbosity(ForceFields::PyMMFFMolProperties {lvalue} [,unsigned int=0])

__init__(...)
(Constructor)

 
Raises an exception
This class cannot be instantiated from Python

Overrides: object.__init__

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)