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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) const |
Looks up the parameters for a particular key and returns them. More... | |
MMFFChgCollection (std::string mmffChg="") | |
the parameter 3D-map More... | |
Public Attributes | |
std::vector< MMFFChg > | d_params |
std::vector< std::uint8_t > | d_iAtomType |
the parameter vector More... | |
std::vector< std::uint8_t > | d_jAtomType |
atom type vector for atom i More... | |
std::vector< std::uint8_t > | d_bondType |
atom type vector for atom j More... | |
Definition at line 264 of file MMFF/Params.h.
ForceFields::MMFF::MMFFChgCollection::MMFFChgCollection | ( | std::string | mmffChg = "" | ) |
the parameter 3D-map
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 270 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFChgCollection::d_bondType |
atom type vector for atom j
Definition at line 331 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFChgCollection::d_iAtomType |
the parameter vector
Definition at line 329 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFChgCollection::d_jAtomType |
atom type vector for atom i
Definition at line 330 of file MMFF/Params.h.
std::vector<MMFFChg> ForceFields::MMFF::MMFFChgCollection::d_params |
Definition at line 328 of file MMFF/Params.h.