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RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const MMFFHerschbachLaurie * | operator() (const int iRow, const int jRow) |
Looks up the parameters for a particular key and returns them. More... | |
Static Public Member Functions | |
static MMFFHerschbachLaurieCollection * | getMMFFHerschbachLaurie (const std::string &mmffHerschbachLaurie="") |
gets a pointer to the singleton MMFFHerschbachLaurieCollection More... | |
Definition at line 578 of file MMFF/Params.h.
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static |
gets a pointer to the singleton MMFFHerschbachLaurieCollection
mmffHerschbachLaurie | (optional) a string with parameter data. See below for more information about this argument |
Notes:
mmffHerschbachLaurie
is empty, the singleton will be returned.mmffHerschbachLaurie
is empty and the singleton MMFFHerschbachLaurieCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.mmffHerschbachLaurie
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 602 of file MMFF/Params.h.