RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const std::pair< bool, const MMFFStbn * > | getMMFFDfsbParams (const unsigned int periodicTableRow1, const unsigned int periodicTableRow2, const unsigned int periodicTableRow3) const |
Looks up the parameters for a particular key and returns them. | |
MMFFDfsbCollection (std::string mmffDfsb="") | |
Public Attributes | |
std::map< const unsigned int, std::map< const unsigned int, std::map< const unsigned int, MMFFStbn > > > | d_params |
the parameter 3D-map | |
Definition at line 685 of file MMFF/Params.h.
ForceFields::MMFF::MMFFDfsbCollection::MMFFDfsbCollection | ( | std::string | mmffDfsb = "" | ) |
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 691 of file MMFF/Params.h.
std::map<const unsigned int, std::map<const unsigned int, std::map<const unsigned int, MMFFStbn> > > ForceFields::MMFF::MMFFDfsbCollection::d_params |
the parameter 3D-map
Definition at line 721 of file MMFF/Params.h.