rdkit.ForceField.rdForceField.MMFFMolProperties

Package rdkit :: Package ForceField :: Module rdForceField :: Class MMFFMolProperties |
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# Class MMFFMolProperties

     object --+
              |
    ??.instance --+
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                 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::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='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)