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RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const std::pair< const unsigned int, const MMFFTor * > | getMMFFTorParams (const std::pair< unsigned int, unsigned int > torType, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType, const unsigned int lAtomType) |
Looks up the parameters for a particular key and returns them. More... | |
Static Public Member Functions | |
static MMFFTorCollection * | getMMFFTor (const bool isMMFFs, const std::string &mmffTor="") |
gets a pointer to the singleton MMFFTorCollection More... | |
Definition at line 1114 of file MMFF/Params.h.
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static |
gets a pointer to the singleton MMFFTorCollection
mmffTor | (optional) a string with parameter data. See below for more information about this argument |
Notes:
mmffTor
is empty, the singleton will be returned.mmffTor
is empty and the singleton MMFFTorCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.mmffTor
is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 1139 of file MMFF/Params.h.
References ForceFields::MMFF::MMFFDef::eqLevel, and ForceFields::MMFF::MMFFDefCollection::getMMFFDef().