RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const MMFFBond * | operator() (const int atomicNum, const int nbrAtomicNum) const |
Looks up the parameters for a particular key and returns them. | |
MMFFBndkCollection (std::string mmffBndk="") | |
Public Attributes | |
std::vector< MMFFBond > | d_params |
the parameter vector | |
std::vector< std::uint8_t > | d_iAtomicNum |
atomic number vector for atom i | |
std::vector< std::uint8_t > | d_jAtomicNum |
atomic number vector for atom j | |
Definition at line 376 of file MMFF/Params.h.
ForceFields::MMFF::MMFFBndkCollection::MMFFBndkCollection | ( | std::string | mmffBndk = "" | ) |
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 382 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFBndkCollection::d_iAtomicNum |
atomic number vector for atom i
Definition at line 423 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFBndkCollection::d_jAtomicNum |
atomic number vector for atom j
Definition at line 424 of file MMFF/Params.h.
std::vector<MMFFBond> ForceFields::MMFF::MMFFBndkCollection::d_params |
the parameter vector
Definition at line 422 of file MMFF/Params.h.