RDKit
Open-source cheminformatics and machine learning.
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A structure used to the experimental torsion patterns. More...
#include <TorsionPreferences.h>
Public Attributes | |
unsigned int | torsionIdx |
std::string | smarts |
std::vector< double > | V |
std::vector< int > | signs |
std::unique_ptr< const RDKit::ROMol > | dp_pattern |
unsigned int | idx [4] |
A structure used to the experimental torsion patterns.
Definition at line 26 of file TorsionPreferences.h.
std::unique_ptr<const RDKit::ROMol> ForceFields::CrystalFF::ExpTorsionAngle::dp_pattern |
Definition at line 31 of file TorsionPreferences.h.
unsigned int ForceFields::CrystalFF::ExpTorsionAngle::idx[4] |
Definition at line 32 of file TorsionPreferences.h.
std::vector<int> ForceFields::CrystalFF::ExpTorsionAngle::signs |
Definition at line 30 of file TorsionPreferences.h.
std::string ForceFields::CrystalFF::ExpTorsionAngle::smarts |
Definition at line 28 of file TorsionPreferences.h.
unsigned int ForceFields::CrystalFF::ExpTorsionAngle::torsionIdx |
Definition at line 27 of file TorsionPreferences.h.
std::vector<double> ForceFields::CrystalFF::ExpTorsionAngle::V |
Definition at line 29 of file TorsionPreferences.h.