RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
namespace | detail |
void RDKIT_FORCEFIELD_EXPORT RDKit::ForceFieldsHelper::computeDihedral | ( | const double * | pos, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
unsigned int | idx4, | ||
double * | dihedral = nullptr, | ||
double * | cosPhi = nullptr, | ||
RDGeom::Point3D | r[4] = nullptr, | ||
RDGeom::Point3D | t[2] = nullptr, | ||
double | d[2] = nullptr ) |
void RDKIT_FORCEFIELD_EXPORT RDKit::ForceFieldsHelper::computeDihedral | ( | const RDGeom::Point3D * | p1, |
const RDGeom::Point3D * | p2, | ||
const RDGeom::Point3D * | p3, | ||
const RDGeom::Point3D * | p4, | ||
double * | dihedral = nullptr, | ||
double * | cosPhi = nullptr, | ||
RDGeom::Point3D | r[4] = nullptr, | ||
RDGeom::Point3D | t[2] = nullptr, | ||
double | d[2] = nullptr ) |
void RDKIT_FORCEFIELD_EXPORT RDKit::ForceFieldsHelper::computeDihedral | ( | const RDGeom::PointPtrVect & | pos, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
unsigned int | idx4, | ||
double * | dihedral = nullptr, | ||
double * | cosPhi = nullptr, | ||
RDGeom::Point3D | r[4] = nullptr, | ||
RDGeom::Point3D | t[2] = nullptr, | ||
double | d[2] = nullptr ) |
void RDKIT_FORCEFIELD_EXPORT RDKit::ForceFieldsHelper::normalizeAngleDeg | ( | double & | angleDeg | ) |
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inline |
Convenience function for optimizing a molecule using a pre-generated force-field
Definition at line 93 of file FFConvenience.h.
References RDKit::rdvalue_is().
Referenced by RDKit::MMFF::MMFFOptimizeMolecule(), and RDKit::UFF::UFFOptimizeMolecule().
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inline |
Convenience function for optimizing all of a molecule's conformations using a pre-generated force-field
Definition at line 114 of file FFConvenience.h.
References RDKit::ROMol::getNumConformers(), RDKit::getNumThreadsToUse(), RDKit::ForceFieldsHelper::detail::OptimizeMoleculeConfsST(), and RDKit::rdvalue_is().
Referenced by RDKit::MMFF::MMFFOptimizeMoleculeConfs(), and RDKit::UFF::UFFOptimizeMoleculeConfs().