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RDKit
Open-source cheminformatics and machine learning.
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#include <Params.h>
Public Member Functions | |
const MMFFAngle * | operator() (const MMFFDefCollection *mmffDef, const unsigned int angleType, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType) const |
Looks up the parameters for a particular key and returns them. More... | |
MMFFAngleCollection (std::string mmffAngle="") | |
Public Attributes | |
std::vector< MMFFAngle > | 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_kAtomType |
atom type vector for atom j More... | |
std::vector< std::uint8_t > | d_angleType |
atom type vector for atom k More... | |
Definition at line 555 of file MMFF/Params.h.
ForceFields::MMFF::MMFFAngleCollection::MMFFAngleCollection | ( | std::string | mmffAngle = "" | ) |
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inline |
Looks up the parameters for a particular key and returns them.
Definition at line 561 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_angleType |
atom type vector for atom k
Definition at line 665 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_iAtomType |
Definition at line 662 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_jAtomType |
atom type vector for atom i
Definition at line 663 of file MMFF/Params.h.
std::vector<std::uint8_t> ForceFields::MMFF::MMFFAngleCollection::d_kAtomType |
atom type vector for atom j
Definition at line 664 of file MMFF/Params.h.
std::vector<MMFFAngle> ForceFields::MMFF::MMFFAngleCollection::d_params |
the parameter vector
Definition at line 661 of file MMFF/Params.h.