RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
namespace | Utils |
Classes | |
class | AngleBendContrib |
The angle-bend term for MMFF. More... | |
class | AngleConstraintContrib |
An angle range constraint modelled after a AngleBendContrib. More... | |
class | BondStretchContrib |
The bond-stretch term for MMFF. More... | |
class | DistanceConstraintContrib |
A distance range constraint modelled after a BondStretchContrib. More... | |
class | EleContrib |
the electrostatic term for MMFF More... | |
class | MMFFAngle |
class to store MMFF parameters for angle bending More... | |
class | MMFFAngleCollection |
class | MMFFAromCollection |
class | MMFFBndkCollection |
class | MMFFBond |
class to store MMFF parameters for bond stretching More... | |
class | MMFFBondCollection |
class | MMFFChg |
class | MMFFChgCollection |
class | MMFFCovRadPauEle |
class | MMFFCovRadPauEleCollection |
class | MMFFDef |
class to store MMFF atom type equivalence levels More... | |
class | MMFFDefCollection |
class | MMFFDfsbCollection |
class | MMFFHerschbachLaurie |
class | MMFFHerschbachLaurieCollection |
class | MMFFOop |
class to store MMFF parameters for out-of-plane bending More... | |
class | MMFFOopCollection |
class | MMFFPBCI |
class to store MMFF Partial Bond Charge Increments More... | |
class | MMFFPBCICollection |
class | MMFFProp |
class to store MMFF Properties More... | |
class | MMFFPropCollection |
class | MMFFStbn |
class to store MMFF parameters for stretch-bending More... | |
class | MMFFStbnCollection |
class | MMFFTor |
class to store MMFF parameters for torsions More... | |
class | MMFFTorCollection |
class | MMFFVdW |
class to store MMFF parameters for non-bonded Van der Waals More... | |
class | MMFFVdWCollection |
class | MMFFVdWRijstarEps |
class | OopBendContrib |
the out-of-plane term for MMFF More... | |
class | PositionConstraintContrib |
A position constraint of the type 0.5k * deltaX^2. More... | |
class | StretchBendContrib |
The angle-bend term for MMFF. More... | |
class | TorsionAngleContrib |
the torsion term for MMFF More... | |
class | TorsionConstraintContrib |
A dihedral angle range constraint modelled after a TorsionContrib. More... | |
class | VdWContrib |
the van der Waals term for MMFF More... | |
Functions | |
bool | isDoubleZero (const double x) |
void | clipToOne (double &x) |
Variables | |
const double | DEG2RAD = M_PI / 180.0 |
const double | RAD2DEG = 180.0 / M_PI |
const double | MDYNE_A_TO_KCAL_MOL = 143.9325 |
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inline |
Definition at line 46 of file MMFF/Params.h.
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inline |
Definition at line 43 of file MMFF/Params.h.
const double ForceFields::MMFF::DEG2RAD = M_PI / 180.0 |
Definition at line 40 of file MMFF/Params.h.
const double ForceFields::MMFF::MDYNE_A_TO_KCAL_MOL = 143.9325 |
Definition at line 42 of file MMFF/Params.h.
const double ForceFields::MMFF::RAD2DEG = 180.0 / M_PI |
Definition at line 41 of file MMFF/Params.h.