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RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const MMFFDef * | operator() (const unsigned int atomType) const |
Looks up the parameters for a particular key and returns them. More... | |
Static Public Member Functions | |
static MMFFDefCollection * | getMMFFDef (const std::string &mmffDef="") |
gets a pointer to the singleton MMFFDefCollection More... | |
Definition at line 192 of file MMFF/Params.h.
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static |
gets a pointer to the singleton MMFFDefCollection
mmffDef | (optional) a string with parameter data. See below for more information about this argument |
Notes:
mmffDef
is empty, the singleton will be returned.mmffDef
is empty and the singleton MMFFDefCollection has not yet been instantiated, the default MMFFDef parameters (from Params.cpp) will be used.mmffDef
is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted. Referenced by ForceFields::MMFF::MMFFTorCollection::getMMFFTorParams(), ForceFields::MMFF::MMFFAngleCollection::operator()(), and ForceFields::MMFF::MMFFOopCollection::operator()().
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 216 of file MMFF/Params.h.