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RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
bool | isMMFFAromatic (const unsigned int atomType) const |
Looks up the parameters for a particular key and returns them. More... | |
Static Public Member Functions | |
static MMFFAromCollection * | getMMFFArom (const boost::uint8_t *aromatic_types=NULL) |
gets a pointer to the singleton MMFFAromCollection More... | |
Definition at line 157 of file MMFF/Params.h.
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static |
gets a pointer to the singleton MMFFAromCollection
mmffArom | (optional) a string with parameter data. See below for more information about this argument |
Notes:
mmffArom
is empty, the singleton will be returned.mmffArom
is empty and the singleton MMFFAromCollection has not yet been instantiated, the default MMFFArom parameters (from Params.cpp) will be used.mmffArom
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 183 of file MMFF/Params.h.