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RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const MMFFBond * | operator() (const unsigned int bondType, const unsigned int atomType, const unsigned int nbrAtomType) const |
Looks up the parameters for a particular key and returns them. More... | |
MMFFBondCollection (std::string mmffBond="") | |
Public Attributes | |
std::vector< MMFFBond > | d_params |
the parameter vector More... | |
std::vector< std::uint8_t > | d_iAtomType |
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 335 of file MMFF/Params.h.
ForceFields::MMFF::MMFFBondCollection::MMFFBondCollection | ( | std::string | mmffBond = "" | ) |
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 341 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFBondCollection::d_bondType |
atom type vector for atom j
Definition at line 404 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFBondCollection::d_iAtomType |
Definition at line 402 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFBondCollection::d_jAtomType |
atom type vector for atom i
Definition at line 403 of file MMFF/Params.h.
std::vector<MMFFBond> ForceFields::MMFF::MMFFBondCollection::d_params |
the parameter vector
Definition at line 401 of file MMFF/Params.h.