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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 |
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GetMMFFAtomType(...)
GetMMFFAtomType( (MMFFMolProperties)self, (int)idx) -> int :
Retrieves MMFF atom type for atom with index idx |
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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 |
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GetMMFFFormalCharge(...)
GetMMFFFormalCharge( (MMFFMolProperties)self, (int)idx) -> float :
Retrieves MMFF formal charge for atom with index idx |
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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 |
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GetMMFFPartialCharge(...)
GetMMFFPartialCharge( (MMFFMolProperties)self, (int)idx) -> float :
Retrieves MMFF partial charge for atom with index idx |
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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 |
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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 |
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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 |
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SetMMFFAngleTerm(...)
SetMMFFAngleTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
Sets the angle term to be included in the MMFF equation (defaults to True) |
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SetMMFFBondTerm(...)
SetMMFFBondTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
Sets the bond term to be included in the MMFF equation (defaults to True) |
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SetMMFFDielectricConstant(...)
SetMMFFDielectricConstant( (MMFFMolProperties)self [, (float)dielConst=1.0]) -> None :
Sets the DielConst MMFF property (defaults to 1.0) |
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SetMMFFDielectricModel(...)
SetMMFFDielectricModel( (MMFFMolProperties)self [, (int)dielModel=1]) -> None :
Sets the DielModel MMFF property (1: constant; 2: distance-dependent; defaults to constant) |
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SetMMFFEleTerm(...)
SetMMFFEleTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
Sets the electrostatic term to be included in the MMFF equation (defaults to True) |
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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) |
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SetMMFFStretchBendTerm(...)
SetMMFFStretchBendTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
Sets the stretch-bend term to be included in the MMFF equation (defaults to True) |
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SetMMFFTorsionTerm(...)
SetMMFFTorsionTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
Sets the torsional term to be included in the MMFF equation (defaults to True) |
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SetMMFFVariant(...)
SetMMFFVariant( (MMFFMolProperties)self [, (str)mmffVariant='MMFF94']) -> None :
Sets the MMFF variant to be used ("MMFF94" or "MMFF94s"; defaults to "MMFF94") |
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SetMMFFVdWTerm(...)
SetMMFFVdWTerm( (MMFFMolProperties)self [, (bool)state=True]) -> None :
Sets the Van der Waals term to be included in the MMFF equation (defaults to True) |
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SetMMFFVerbosity(...)
SetMMFFVerbosity( (MMFFMolProperties)self [, (int)verbosity=0]) -> None :
Sets the MMFF verbosity (0: none; 1: low; 2: high; defaults to 0) |
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Inherited from unreachable.instance :
__new__
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