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RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const std::pair< int, const MMFFChg * > | getMMFFChgParams (const unsigned int bondType, const unsigned int iAtomType, const unsigned int jAtomType) |
Looks up the parameters for a particular key and returns them. More... | |
Static Public Member Functions | |
static MMFFChgCollection * | getMMFFChg (const std::string &mmffChg="") |
gets a pointer to the singleton MMFFChgCollection More... | |
Definition at line 335 of file MMFF/Params.h.
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static |
gets a pointer to the singleton MMFFChgCollection
mmffChg | (optional) a string with parameter data. See below for more information about this argument |
Notes:
mmffChg
is empty, the singleton will be returned.mmffChg
is empty and the singleton MMFFChgCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.mmffChg
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 359 of file MMFF/Params.h.